1,3 shift with N-Me, 2H2O + HCl + acetyl, reactant (N3 not yet protonated) G=-1049.188425

DOI: 10.14469/hpc/5906 Metadata

Created: 2019-06-18 18:27

Last modified: 2019-07-26 06:57

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 -1049.188425
inchi InChI=1S/C5H9N3O.Cl.2H2O.H/c1-4(9)5-3-8(2)7-6-5;;;;/h5H,3H2,1-2H3;;2*1H2;/t5-;;;;/m1..../s1
inchi InChI=1S/C5H14ClN3O3/c1-4(10)5-3-8(2)9(7-5)14-12-15-11-13-6/h5,11-12H,3H2,1-2H3/t5-/m1/s1
inchi InChI=1S/C5H9N3O.Cl.2H2O.H/c1-4(9)5-3-8(2)7-6-5;;;;/h5H,3H2,1-2H3;;2*1H2;/t5-;;;;/m1..../s1
inchikey JUJTVGKADAUCSV-RXMQYKEDSA-N
inchikey JMUUYJSCMXSNIS-SEUOVDNZSA-N

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