KASJAR
DOI: 10.14469/hpc/8379 Metadata
Created: 2021-07-04 11:52
Last modified: 2021-07-21 07:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1471.472188 |
| inchi | InChI=1S/C19H26N2O3S/c22-16-18-9-12-5-1-3-7-14(12)20(18)17(23)19(25-11-24-18)10-13-6-2-4-8-15(13)21(16)19/h12-15H,1-11H2/t12-,13-,14-,15-,18+,19+/m1/s1 |
| inchikey | RYABVPFHSIFUCD-CLJXZBEYSA-N |