1,4 shift using urea N-Me, TS N-N cleavage G=-660.740071

DOI: 10.14469/hpc/5952 Metadata

Created: 2019-07-23 09:05

Last modified: 2019-07-26 06:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 392KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB 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/5904 DFT calculations for model systems using HCl + 2H2O, Choline, Urea or guanidine as 1,4-proton transfer catalyst.

Subject Keywords

KeywordValue
Gibbs_Energy -660.740071
inchi InChI=1S/C5H9N3O.CH4N2O/c1-4(9)5(8-6)3-7-2;2-1(3)4/h7H,3H2,1-2H3;(H4,2,3,4)/b8-5+;
inchi InChI=1S/C6H13N5O2/c1-4(12)5(9-8)3-11(2)14-10-6(7)13/h3,10H2,1-2H3,(H2,7,13)/b9-5+
inchi InChI=1S/C5H9N3O.CH4N2O/c1-4(9)5(8-6)3-7-2;2-1(3)4/h7H,3H2,1-2H3;(H4,2,3,4)/b8-5+;
inchikey ZBVLEEZVTOEOKY-WEVVVXLNSA-N
inchikey RLNRKIVTWCOXBH-HAAWTFQLSA-N

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