1,2 shift after 1,3 shift N-Me, 2H2O + HCl + acetyl, N3 deprotonated, N-N cleavage TS G=-1049.177204

DOI: 10.14469/hpc/5907 Metadata

Created: 2019-06-18 18:28

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 528KB 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 -1049.177204
inchi InChI=1S/C5H9N3O.Cl.2H2O.H/c1-4(9)5(8-6)3-7-2;;;;/h7H,3H2,1-2H3;;2*1H2;/b8-5+;;;;
inchi InChI=1S/C5H14ClN3O3/c1-4(10)5(3-7-2)8-9-14-12(13-6)15-11/h7H,3,11H2,1-2H3
inchi InChI=1S/C5H9N3O.Cl.2H2O.H/c1-4(9)5(8-6)3-7-2;;;;/h7H,3H2,1-2H3;;2*1H2;/b8-5+;;;;
inchikey QOGVXJSFMBJJEY-UHFFFAOYSA-N
inchikey DACLTAOTTGWASQ-RKAMWMKASA-N

Edit