Willgerodt-Kindler Int4 Full + NH3 G -1338.165713

DOI: 10.14469/hpc/7337 Metadata

Created: 2020-08-15 20:16

Last modified: 2020-08-27 08:00

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 46MB 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/7356 The Willgerodt-Kindler Reaction: mechanistic reality check 3.

Subject Keywords

KeywordValue
Gibbs_Energy -1338.165713
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/C16H26N3O2S/c17-23-16(22-18-6-10-20-11-7-18)15(14-4-2-1-3-5-14)19(16)8-12-21-13-9-19/h1-5,15H,6-13H2,17H3/t15-,16+/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 IYYQTSCWQJKCLW-CVEARBPZSA-N
inchikey SYBWINNUYOJNRU-QNBGGDODSA-N

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