Michael 1,4 addition, imino replacing carbonyl, S-H-O PT, TS1, G = -994.529986

DOI: 10.14469/hpc/7163 Metadata

Created: 2020-05-05 06:34

Last modified: 2020-05-08 08:33

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 230KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7172 Choreographing a chemical ballet: what happens if you change one of the actors?

Subject Keywords

KeywordValue
Gibbs_Energy -994.529986
inchi InChI=1S/C7H7S.C3H5N.2H2O.H/c1-6-2-4-7(8)5-3-6;1-2-3-4;;;/h2-5H,1H3;2-4H,1H2;2*1H2;/b;4-3+;;;
inchikey IGDSNMQSOMSARM-COMVAPIWSA-N

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