Willgerodt-Kindler TS9: IRC forward 35 => Int4

DOI: 10.14469/hpc/7388 Metadata

Created: 2020-09-08 05:35

Last modified: 2020-09-09 06:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 45MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7385 The Willgerodt-Kindler reaction. Completing the Box set.

Subject Keywords

KeywordValue
inchi InChI=1S/C16H23N2O2S.H3N/c1-2-4-14(5-3-1)15-16(18(15)8-12-20-13-9-18)21-17-6-10-19-11-7-17;/h1-5,15-16H,6-13H2;1H3/t15-,16-;/m1./s1
inchi InChI=1S/C16H23N2O2S.H3N/c1-2-4-15(5-3-1)14-16(17-6-10-19-11-7-17)21-18-8-12-20-13-9-18;/h1-5,14,16H,6-13H2;1H3/t16-;/m1./s1
inchi InChI=1S/C16H23N2O2S.H3N/c1-2-4-14(5-3-1)15-16(18(15)8-12-20-13-9-18)21-17-6-10-19-11-7-17;/h1-5,15-16H,6-13H2;1H3/t15-,16-;/m1./s1
inchikey SYBWINNUYOJNRU-QNBGGDODSA-N
inchikey LLACWSGHJXJSIV-PKLMIRHRSA-N
inchikey SYBWINNUYOJNRU-QNBGGDODSA-N

Edit