1,4 shift using guanidine, p-Cl-Ph, reactant G=-1292.237934

DOI: 10.14469/hpc/5988 Metadata

Created: 2019-08-04 07:10

Last modified: 2019-08-04 08:00

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 2MB 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 -1292.237934
inchi InChI=1S/C10H10ClN3O.CH5N3/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2-1(3)4/h2-5,10H,6H2,1H3;2H,3-4H2/t10-;/m1./s1
inchi InChI=1S/C11H15ClN6O/c1-7(19)11(20-15-10(13)14)6-18(17-16-11)9-4-2-8(12)3-5-9/h2-5,15H,6,13-14H2,1H3/t11-/m0/s1
inchi InChI=1S/C10H10ClN3O.CH5N3/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2-1(3)4/h2-5,10H,6H2,1H3;(H5,2,3,4)/t10-;/m1./s1
inchikey AERUWRBUPARNRN-NSHDSACASA-N
inchikey HLXNYQQKYJXVAB-HNCPQSOCSA-N
inchikey IOMLTNINRAQTOX-HNCPQSOCSA-N

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