DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, G = -1699.544684, IRC

DOI: 10.14469/hpc/13133 Metadata

Created: 2023-08-24 16:37

Last modified: 2023-09-05 07:07

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
swern12.gjf 1KB chemical/x-gaussian-input Gaussian input file
swern12.log 1MB chemical/x-gaussian-log Gaussian log file
swern12.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/13151 Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride.

Subject Keywords

KeywordValue
inchi InChI=1S/C4H6ClO3S.Cl/c1-9(2)8-4(7)3(5)6;/h1-2H3;
inchikey XDVDFGXXWAZMAP-UHFFFAOYSA-N

Edit