B3LYP/Def2-TZVPP, GD3BJ, TS chair Methyl cis G = -1490.350932, DG = 1.75 (~95:5)

DOI: 10.14469/hpc/13615 Metadata

Created: 2024-01-14 14:30

Last modified: 2024-01-18 15:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
spirocyclic-azetidines-4-3-4.gjf 1KB chemical/x-gaussian-input Gaussian input file
spirocyclic-azetidines-4-3-4.log 640KB chemical/x-gaussian-log Gaussian log file
spirocyclic-azetidines.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 33MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13644 Spirocyclic azetidines, R = Me

Subject Keywords

KeywordValue
Gibbs_Energy -1490.350932
inchi InChI=1S/C9H14ClNO3S/c1-7-2-4-8(5-3-7)6-9(12)11-15(10,13)14/h7H,2-6H2,1H3
inchi InChI=1S/C8H14.CClNO3S/c1-7-3-5-8(2)6-4-7;2-7(5,6)3-1-4/h8H,1,3-6H2,2H3;
inchi InChI=1S/C9H14ClNO3S/c1-7-2-4-8(5-3-7)6-9(12)11-15(10,13)14/h7H,2-6H2,1H3
inchikey YWVJLPBIJQMQKP-UHFFFAOYSA-N
inchikey AUQWLSCDMYGZGQ-UHFFFAOYSA-N

Edit