B3LYP/Def2-TZVPP, GD3BJ, Methyl, chair product, cis G = -1490.380372
DOI: 10.14469/hpc/13629 Metadata
Created: 2024-01-15 15:19
Last modified: 2024-01-18 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| product-chair-cis.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| product-chair-cis.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-5.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13644 | Spirocyclic azetidines, R = Me |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1490.380372 |
| inchi | InChI=1S/C9H14ClNO3S/c1-7-2-4-9(5-3-7)6-8(12)11(9)15(10,13)14/h7H,2-6H2,1H3/t7-,9+ |
| inchi | InChI=1S/C9H14ClNO3S/c1-7-2-4-8(5-3-7)6-9(12)11-15(10,13)14/h7H,2-6H2,1H3 |
| inchi | InChI=1S/C9H14ClNO3S/c1-7-2-4-9(5-3-7)6-8(12)11(9)15(10,13)14/h7H,2-6H2,1H3/t7-,9+ |
| inchikey | AUQWLSCDMYGZGQ-UHFFFAOYSA-N |
| inchikey | NDXSWLSEJISKEF-OTSSQURYSA-N |