B3LYP/Def2-TZVPP, GD3BJ, TS chair Me trans with Me equatorial, alt face of alkene, G = -1490.348195 (-1490.348147 trans with Me ax , -1490.350932 Me cis/eq )
DOI: 10.14469/hpc/13843 Metadata
Created: 2024-02-16 07:21
Last modified: 2024-04-21 16:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-methyl-trans-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-methyl-trans-3.log | 800KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13613 | Higher energy isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1490.348195 |
| 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/C8H14.CClNO3S/c1-7-3-5-8(2)6-4-7;2-7(5,6)3-1-4/h8H,1,3-6H2,2H3; |
| inchi | InChI=1S/C9H14ClNO3S/c1-7-2-4-8(5-3-7)6-9(12)11-15(10,13)14/h7H,2-6H2,1H3 |
| inchikey | YWVJLPBIJQMQKP-UHFFFAOYSA-N |
| inchikey | AUQWLSCDMYGZGQ-UHFFFAOYSA-N |