4: PhOHN-C TI CN app to N lp G = -608.597143 => OH conformer G = -608.598472
DOI: 10.14469/hpc/10596 Metadata
Created: 2022-06-10 20:03
Last modified: 2022-06-10 21:17
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 4-CN-app-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 4-CN-app-2.log | 473KB | chemical/x-gaussian-log | Gaussian log file |
| 4-CN-app.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10593 | Checking a conclusion we made in 1987: Tetrahedral intermediates formed by nitrogen and oxygen attack of aromatic hydroxylamines on acetyl cyanide |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -608.598472 |
| inchi | InChI=1S/C9H10N2O2/c1-9(12,7-10)11(13)8-5-3-2-4-6-8/h2-6,12-13H,1H3/t9-/m1/s1 |
| inchikey | LNCCGEXXSLJVQC-SECBINFHSA-N |