Michael 1,4 addition, imino => product G = -994.562063

DOI: 10.14469/hpc/7176 Metadata

Created: 2020-05-09 07:08

Last modified: 2020-05-11 20:00

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 2MB 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 -994.562063
inchi InChI=1S/C10H13NS.2H2O/c1-9-3-5-10(6-4-9)12-8-2-7-11;;/h2-7H,8,11H2,1H3;2*1H2/b7-2-;;
inchi InChI=1S/C10H17NO2S/c1-9-3-5-10(6-4-9)14-8-2-7-11-15-13-16-12/h2-7,11,13H,8,12H2,1H3/b7-2-
inchi InChI=1S/C10H13NS.2H2O/c1-9-3-5-10(6-4-9)12-8-2-7-11;;/h2-7H,8,11H2,1H3;2*1H2/b7-2-;;
inchikey CGPZHNQPKXGBAQ-UQCOIBPSSA-N
inchikey VURDATBPYBOHMS-IOXTXXRBSA-N

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