Willgerodt-Kindler Int7 G = -1338.197306

DOI: 10.14469/hpc/7373 Metadata

Created: 2020-09-02 20:04

Last modified: 2020-09-07 07:05

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 6MB 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/7385 The Willgerodt-Kindler reaction. Completing the Box set.

Subject Keywords

KeywordValue
Gibbs_Energy -1338.197306
inchi InChI=1S/C16H23N2O2S.H3N/c1-2-4-15(5-3-1)16(14-17-6-10-19-11-7-17)21-18-8-12-20-13-9-18;/h1-5,14,16H,6-13H2;1H3/t16-;/m1./s1
inchi InChI=1S/C16H26N3O2S/c17-23-15(12-14-4-2-1-3-5-14)18-6-9-21-13-16(18)24-19(22-25-16)7-10-20-11-8-19/h1-5,12H,6-11,13H2,17H3/b15-12-/t16-/m1/s1
inchi InChI=1S/C16H23N2O2S.H3N/c1-2-4-15(5-3-1)16(14-17-6-10-19-11-7-17)21-18-8-12-20-13-9-18;/h1-5,14,16H,6-13H2;1H3/t16-;/m1./s1
inchikey YVWFHNNTINGKGR-RTYFKUQISA-N
inchikey ZCCHBLDEULQRDA-PKLMIRHRSA-N

Edit