Willgerodt-Kindler Int6 Full + NH3 G = -1338.185776 DG = 8.8

DOI: 10.14469/hpc/7321 Metadata

Created: 2020-08-01 18:12

Last modified: 2020-08-27 08:01

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 1MB 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 -1338.185776
inchi InChI=1S/C16H22N2O2S.H4N/c1-2-4-15(5-3-1)14-16(17-6-10-19-11-7-17)21-18-8-12-20-13-9-18;/h1-5,14H,6-13H2;1H4/b16-14+;
inchi InChI=1S/C16H26N3O2S/c17-24-19(7-11-21-12-8-19)16(22-18-5-9-20-10-6-18)13-14-3-1-2-4-15(14)23-24/h1-4,13H,5-12H2,17H3
inchi InChI=1S/C16H22N2O2S.H4N/c1-2-4-15(5-3-1)14-16(17-6-10-19-11-7-17)21-18-8-12-20-13-9-18;/h1-5,14H,6-13H2;1H4/b16-14+;
inchikey APDYRUJTTNFMOA-UHFFFAOYSA-N
inchikey HTGSOPYJQSUAKH-BACBYAOASA-N

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