DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 ==> s-cis oxalyl rotamer G = -1700.476097
DOI: 10.14469/hpc/13160 Metadata
Created: 2023-08-26 13:29
Last modified: 2023-09-05 08:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| swern12-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| swern12-2.log | 886KB | chemical/x-gaussian-log | Gaussian log file |
| swern12.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13151 | Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1700.476097 |
| inchi | InChI=1S/C4H6ClO3S.Cl/c1-9(2)8-4(7)3(5)6;/h1-2H3; |
| inchikey | XDVDFGXXWAZMAP-UHFFFAOYSA-N |