B3LYP/Def2-TZVPP, GD3BJ, TS Chair, t-butyl cis, alt face of alkene, G = -1608.261960

DOI: 10.14469/hpc/13637 Metadata

Created: 2024-01-16 21:09

Last modified: 2024-01-22 10:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
spirocyclic-azetidines-4-3-7-5-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
spirocyclic-azetidines-4-3-7-5-3.log 1MB chemical/x-gaussian-log Gaussian log file
spirocyclic-azetidines.fchk 30MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/13645 Spirocyclic-azetidines, R = t-Butyl

Subject Keywords

KeywordValue
Gibbs_Energy -1608.261960
inchi InChI=1S/C12H20ClNO3S/c1-12(2,3)10-6-4-9(5-7-10)8-11(15)14-18(13,16)17/h10H,4-8H2,1-3H3
inchi InChI=1S/C11H20.CClNO3S/c1-9-5-7-10(8-6-9)11(2,3)4;2-7(5,6)3-1-4/h10H,1,5-8H2,2-4H3;
inchi InChI=1S/C12H20ClNO3S/c1-12(2,3)10-6-4-9(5-7-10)8-11(15)14-18(13,16)17/h10H,4-8H2,1-3H3
inchikey LVLCZOMHMHWLJF-UHFFFAOYSA-N
inchikey QGQALDPWVXNRTF-UHFFFAOYSA-N

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