Chlorosulfonyl isocyanate, G = -1177.111803
DOI: 10.14469/hpc/13625 Metadata
Created: 2024-01-15 12:43
Last modified: 2024-01-22 11:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-3-2.gjf | 659 | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-3-2.log | 329KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13611 | “Angular” spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1177.111803 |
| inchi | InChI=1S/CClNO3S/c2-7(5,6)3-1-4 |
| inchikey | WRJWRGBVPUUDLA-UHFFFAOYSA-N |