1,4 shift with N-Me, 2H2O + HCl + acetyl, TS G=-1049.165047 ΔG=14.7 (ΔG 15.9 relative to N4 prot)

DOI: 10.14469/hpc/5950 Metadata

Created: 2019-07-23 09:04

Last modified: 2019-07-26 06:54

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 582KB 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 -1049.165047
inchi InChI=1S/C5H9N3O.Cl.2H2O.H/c1-4(9)5-3-8(2)7-6-5;;;;/h8H,3H2,1-2H3;;2*1H2;
inchi InChI=1S/C5H14ClN3O3/c1-4(10)5(13-12-14-6)3-9(2,15-11)8-7-5/h12H,3,11H2,1-2H3/t5-/m0/s1
inchi InChI=1S/C5H9N3O.Cl.2H2O.H/c1-4(9)5-3-8(2)7-6-5;;;;/h8H,3H2,1-2H3;;2*1H2;
inchikey AVFNOLGAWVISHD-YFKPBYRVSA-N
inchikey MUJXOBFDGQNWHG-UHFFFAOYSA-N

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