1,4 shift with N-Me, 2H2O + HCl + acetyl, Reactant protonated on N4 G=-1700.587103 alt Cl(-)

DOI: 10.14469/hpc/5961 Metadata

Created: 2019-07-25 07:07

Last modified: 2019-07-26 07:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB 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 -1700.587103
inchi InChI=1S/C10H11ClN3O.Cl.2H2O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;;;/h2-5,10,13H,6H2,1H3;;2*1H2/t10-;;;/m1.../s1
inchi InChI=1S/C10H15Cl2N3O3/c1-6(16)9(14-13)10(19-12)15(20-18-21-17)8-4-2-7(11)3-5-8/h2-5,9-10,18H,17H2,1H3/t9-,10-/m0/s1
inchi InChI=1S/C10H11ClN3O.Cl.2H2O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;;;/h2-5,10,13H,6H2,1H3;;2*1H2/t10-;;;/m1.../s1
inchikey XBZASZKEVFZNTR-UWVGGRQHSA-N
inchikey OBRYQJZLACVJPY-FYBBWCNBSA-N

Edit