Gaussian 16 (C01) Thionitrosobenzene monomer G = -684.475973
DOI: 10.14469/hpc/15448 Metadata
Created: 2025-08-03 15:17
Last modified: 2025-08-12 16:06
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| thioNitrosobenzene-monomer-cis-c2-gs.gjf | 896 | chemical/x-gaussian-input | Gaussian input file |
| thioNitrosobenzene-monomer-cis-c2-gs.log | 957KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15455 | The mysterious N=N double bond in nitrosobenzene dimer. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -684.475973 |
| inchi | InChI=1S/C6H5NS/c8-7-6-4-2-1-3-5-6/h1-5H |
| inchikey | PSUTWCJMWQASLT-UHFFFAOYSA-N |