CX1-141-12-4 FOpt RCAM-B3LYP 6-311++G(d,p) ALANA 24-Apr-2020 0 # opt noraman cam-b3lyp/6-311++g(d,p) cpcm acetonitrile connectivity Title Card Required ES64L-G16RevC.01 1-A -877.5327934 7.534e-09 7.677e-06 -0.2334173 -2.1114526 -1.5486645 12.2773396,-7.4873844,-4.7899551,-0.4894496,2.7720342,-4.3448173 X(C9H11N1O1S1) CX1-141-12-4 Freq RCAM-B3LYP 6-311++G(d,p) ALANA 24-Apr-2020 0 #N AllCheck TCheck Check GenChk RCAM-B3LYP/6-311++G(d,p) Freq Title Card Required ES64L-G16RevC.01 1-A -877.5327934 5.800e-09 7.678e-06 0.1835704 0.1954042 -877.3373892 -877.3364451 -877.3877262 -0.2334173 -2.1114526 -1.5486644 2.835367,-0.0781722,-0.2060904,-0.0327428,2.9089786,-0.2578744,0.0547969,-0.0345776,2.3333515,-1.1139909,0.023753,0.2256853,-0.0251898,-0.9159881,0.1418784,0.215893,-0.0933813,-1.7011936,-1.0067774,0.0706733,-0.0330967,0.0883287,-1.9298404,0.213077,-0.1220228,0.2843969,-1.0191236,-0.781383,-0.0229704,0.0201181,-0.0933075,-0.7956206,-0.0049424,0.1184422,0.1231445,-0.1507305,0.3544918,0.3429535,0.0183382,0.4189182,0.1589063,0.0233469,-0.1773604,-0.0989579,0.0634693,0.0933011,-0.1155584,-0.0363524,-0.134783,0.1198854,-0.0480582,-0.0092379,-0.0293936,-0.0035006,0.1209235,-0.0237951,-0.0159923,-0.021975,0.1244895,-0.0255395,0.0024466,-0.0048859,0.0127876,0.0581653,0.027991,-0.0043142,0.0592616,0.3954662,0.0061945,0.0118731,0.0199352,0.3764148,-0.3633268,-0.0307892,0.0117455,-0.0435227,-0.3039596,-0.0903904,0.0055179,-0.1327114,-0.1964515,-0.1050827,0.083697,-0.1600948,-0.146153,-0.0862134,0.0954552,0.1302062,-0.0768537,-0.05846,-0.110448,-0.1119636,0.1382499,0.0868935,-0.0288401,-0.1109478,-0.1776828,0.063717,-0.0764982,-0.1540852,-0.1125579,0.1518856,-0.0151379,-0.0457754,-0.1439858,0.0508258,-0.0733344,-0.0737857,0.1284675,-0.0170547,0.0589193,-0.0196036,0.1562559,0.0291608,0.0501909,0.038576,0.0810977,-0.0902336,0.1056269,-0.1986699,0.0364015,-0.1674644,0.0064455,-0.0711156,-0.0512723,-0.0231371,0.1450853,0.022912,-0.0289923,0.0212977,0.1127443,0.0695903,-0.0330359,0.0585051,0.0986163,0.0548828,-0.0867789,-0.0532166,-0.0760031,-0.0201344,-0.0884766,-0.05556,-0.0888958,0.0410892,0.0755667,0.0699415,-0.0235767,0.0801604,0.0635789,0.1060315,-0.025245,0.1083173,0.0393278,0.0343751,0.0045843,0.1010925,0.009686,0.1310778,0.0605667,0.1066149,0.0600356,0.0102628,-0.0427145,0.0928546,0.0337389,0.0924755,0.1085437,0.0118902,0.0310982,0.0111975,0.1269215,-0.1390574,-0.2123028,-0.0597416,-0.2230541,-0.0201287,-0.0387321,0.0551835,0.0252185,0.0847939,0.0615274,0.0049113,-0.0317183,-0.0653754,-0.1019387,0.0478454,-0.1114697,0.0237605,0.0705549,-0.1153169,-0.0069089,0.0217061,0.0439797,0.056659,-0.0381981,-0.0299165,-0.1002313,0.0849229,0.0602628,-0.0310463,0.0703769,-0.0405548,0.079318,0.0356627,-0.0204426,-0.032309,-0.1207293 213.7579456,-0.1553047,168.2293212,-14.7440419,-22.0128268,165.3913989 12.2773394,-7.4873843,-4.789955,-0.4894495,2.7720341,-4.3448173 X(C9H11N1O1S1) 0