Willgerodt-Kindler Int1 Full + NH3 G = -1338.184935 DG = 9.3

DOI: 10.14469/hpc/7311 Metadata

Created: 2020-07-28 14:55

Last modified: 2020-08-14 11:15

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 5MB 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/7336 The Willgerodt-Kindler Reaction: mechanistic reality check 2.

Subject Keywords

KeywordValue
Gibbs_Energy -1338.184935
inchi InChI=1S/C16H22N2O2S.H4N/c1-2-4-15(5-3-1)16(17-6-10-19-11-7-17)14-21-18-8-12-20-13-9-18;/h1-5,14H,6-13H2;1H4/b16-14-;
inchi InChI=1S/C16H26N3O2S/c17-23-16(22-19-8-12-21-13-9-19)15(14-4-2-1-3-5-14)18-6-10-20-11-7-18/h1-5,16H,6-13H2,17H3/t16-/m0/s1
inchi InChI=1S/C16H22N2O2S.H4N/c1-2-4-15(5-3-1)16(17-6-10-19-11-7-17)14-21-18-8-12-20-13-9-18;/h1-5,14H,6-13H2;1H4/b16-14-;
inchikey CYGMVILQEAYBLW-INIZCTEOSA-N
inchikey SFUOGGBTHSQPMN-ULQCMBKMSA-N

Edit