Oxalic acid diamide, dianion, G = -495.809238 rotation of one amide group TS G = -495.801907, DG 4.6
DOI: 10.14469/hpc/15675 Metadata
Created: 2026-01-10 16:36
Last modified: 2026-01-15 15:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-10-9.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-10-9.log | 317KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -495.801907 |
| inchi | InChI=1S/C6H12N2O2/c1-7(2)5(9)6(10)8(3)4/h1-4H3 |
| inchikey | GJTUWWUXLICYQX-UHFFFAOYSA-N |