DOI: 10.14469/hpc/15753 Metadata
Created: 2026-02-26 19:40
Last modified: 2026-02-26 20:00
Author: Henry Rzepa
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Gaussian 16 (C01) calculation
| DOI | Description |
|---|---|
| 10.14469/hpc/15110 | S4/S5/S6 systems |
| Filename | Size | Type | Description |
|---|---|---|---|
| N3MoS4.gjf | 2.4 kB | chemical/x-gaussian-input | Gaussian input file |
| N3MoS4.log | 1.8 MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 35.5 MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5.6 kB | chemical/x-cml | Optimised geometry |
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2255.214060 |
| inchi | InChI=1S/C9H21N3.Mo.O.H2S4/c1-10-4-6-11(2)8-9-12(3)7-5-10;;;1-3-4-2/h4-9H2,1-3H3;;;1-2H/q;+2;;/p-2 |
| inchikey | SCKOEEGQZOHVET-UHFFFAOYSA-L |