B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt cis, G = -1643.032078

DOI: 10.14469/hpc/13639 Metadata

Created: 2024-01-16 21:13

Last modified: 2024-01-24 17:51

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
spirocyclic-azetidines-4-3-4-9-3-3-5.gjf 2KB chemical/x-gaussian-input Gaussian input file
spirocyclic-azetidines-4-3-4-9-3-3-5.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 26MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 50MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13647 Spirocyclic-azetidines, R = COEt

Subject Keywords

KeywordValue
Gibbs_Energy -1643.032078
inchi InChI=1S/C11H16ClNO4S/c1-2-10(14)9-5-3-8(4-6-9)7-11(15)13-18(12,16)17/h9H,2-7H2,1H3
inchi InChI=1S/C10H16O.CClNO3S/c1-3-10(11)9-6-4-8(2)5-7-9;2-7(5,6)3-1-4/h9H,2-7H2,1H3;
inchi InChI=1S/C11H16ClNO4S/c1-2-10(14)9-5-3-8(4-6-9)7-11(15)13-18(12,16)17/h9H,2-7H2,1H3
inchikey WVPQBIVOFQGQFL-UHFFFAOYSA-N
inchikey SCVZAVZKGQRYGU-UHFFFAOYSA-N

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