1,4 shift using guanidine, p-Cl-Ph-N, TS G= -1292.225269

DOI: 10.14469/hpc/5979 Metadata

Created: 2019-07-28 06:06

Last modified: 2019-07-29 07:36

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 1MB 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 -1292.225269
inchi InChI=1S/C10H9ClN3O.CH6N3/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2-1(3)4/h2-5H,6H2,1H3;2-4H2
inchi InChI=1S/C11H15ClN6O/c1-7(19)11-6-18(17-16-11,21-15-10(13)14-20-11)9-4-2-8(12)3-5-9/h2-5,14-15H,6,13H2,1H3/t11-/m0/s1
inchi InChI=1S/C10H9ClN3O.CH6N3/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2-1(3)4/h2-5H,6H2,1H3;2-4H2
inchikey GYYZJRFCSYRLNT-NSHDSACASA-N
inchikey YSFTUQVYNNEMND-UHFFFAOYSA-N

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