1,4 shift using guanidine, p-Cl-Ph, product G=-1292.254642

DOI: 10.14469/hpc/5987 Metadata

Created: 2019-08-03 06:54

Last modified: 2019-08-04 07:10

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 6MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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 -1292.254642
inchi InChI=1S/C10H10ClN3O.CH5N3/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;2-1(3)4/h2-5,13H,6H2,1H3;2H,3-4H2
inchi InChI=1S/C11H15ClN6O/c1-7(19)10-6-18(17-15-10,20-16-11(13)14)9-4-2-8(12)3-5-9/h2-5,16H,6,13-14H2,1H3
inchi InChI=1S/C10H10ClN3O.CH5N3/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;2-1(3)4/h2-5,13H,6H2,1H3;(H5,2,3,4)
inchikey RGXUTEUHDBOZPB-UHFFFAOYSA-N
inchikey KVNDNJNEHKIVIC-UHFFFAOYSA-N
inchikey RESGBYKWJITLDG-UHFFFAOYSA-N

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