1,4 shift with N-Me, 2H2O + HCl + acetyl, Diazo Product G=-1049.188500

DOI: 10.14469/hpc/5957 Metadata

Created: 2019-07-24 12:46

Last modified: 2019-07-26 06:59

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB 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 -1049.188500
inchi InChI=1S/C5H9N3O.ClH.2H2O/c1-4(9)5(8-6)3-7-2;;;/h7H,3H2,1-2H3;1H;2*1H2/b8-5-;;;
inchi InChI=1S/C5H14ClN3O3/c1-4(10)5(8-7)3-9(2)14-12-15-11-13-6/h12H,3,11H2,1-2H3/b8-5-
inchi InChI=1S/C5H9N3O.ClH.2H2O/c1-4(9)5(8-6)3-7-2;;;/h7H,3H2,1-2H3;1H;2*1H2/b8-5-;;;
inchikey KHUNWXVMYPMRRW-YVMONPNESA-N
inchikey RTGJUHRYDPHSAK-BTVBEFJJSA-N

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