MUZZIS cell opt freq

DOI: 10.14469/hpc/8602 Metadata

Created: 2021-07-22 08:19

Last modified: 2021-07-22 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 9KB chemical/x-gaussian-input Gaussian input file
gaussian.log 10MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 88MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 19KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -4086.706666
inchi InChI=1S/2C24H13O8.2C10H16N.2H2O/c2*25-19-11-5-1-3-7-13(11)23(29)21(19,27)15-9-16-18(10-17(15)31-23)32-24(30)14-8-4-2-6-12(14)20(26)22(16,24)28;2*1-11(2,3)9-10-7-5-4-6-8-10;;/h2*1-10,27-29H;2*4-8H,9H2,1-3H3;2*1H2/t2*21-,22+,23-,24+;;;;/m10..../s1
inchi InChI=1S/C68H62N2O18/c1-69(29-33-17-5-3-6-18-33)31-95-97-53-43-48-52-50-45(53)63(73)57-37-23-11-15-27-41(37)67(63,78-50)85-94-84-66-40-26-14-10-22-36(40)56-62(66,72)44-47(75-66)51-49-46-54(44)98-96-32-70(2,30-34-19-7-4-8-20-34)60(92-90-52)100(98)104(88-102(96)80-56)82-58-38-24-12-16-28-42(38)68(77-49,64(46,58)74)86-93-83-65(76-48)39-25-13-9-21-35(39)55(61(43,65)71)79-101(95)87-103(81-57)99(97)59(69)91-89-51/h3-28,59-60,71-74H,29-32H2,1-2H3/t59-,60+,61+,62-,63-,64+,65-,66+,67+,68-
inchi InChI=1S/2C24H13O8.2C10H16N.2H2O/c2*25-19-11-5-1-3-7-13(11)23(29)21(19,27)15-9-16-18(10-17(15)31-23)32-24(30)14-8-4-2-6-12(14)20(26)22(16,24)28;2*1-11(2,3)9-10-7-5-4-6-8-10;;/h2*1-10,27-29H;2*4-8H,9H2,1-3H3;2*1H2/t2*21-,22+,23-,24+;;;;/m10..../s1
inchikey CDHSQBLSGGQKKB-PWLNERRVSA-N
inchikey CVIOKMPYQIQRRJ-YNKBRVNQSA-N

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