DMSO + oxalyl chloride, TS1 for addn/elim of sulfoxide, Def2-TZVPP, G = -1700.487258 ==> oxalyl rotamer, G = -1700.483214

DOI: 10.14469/hpc/13161 Metadata

Created: 2023-08-26 13:41

Last modified: 2023-09-05 07:09

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
swern9-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
swern9-3.log 812KB chemical/x-gaussian-log Gaussian log file
swern9.fchk 7MB 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
Gibbs_Energy -1700.483214
inchi InChI=1S/C4H6Cl2O3S/c1-10(2)9-4(6,8)3(5)7/h1-2H3/t4-/m1/s1
inchi InChI=1S/C2Cl2O2.C2H6OS/c3-1(5)2(4)6;1-4(2)3/h;1-2H3
inchi InChI=1S/C4H6Cl2O3S/c1-10(2)9-4(6,8)3(5)7/h1-2H3/t4-/m1/s1
inchikey BDGDWWGTAFXEEW-UHFFFAOYSA-N
inchikey KRXXSANFAVSSPF-SCSAIBSYSA-N

Edit