DOI: 10.14469/hpc/13719 Metadata

Created: 2024-01-31 08:02

Last modified: 2024-04-21 16:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
spirocyclic-azetidines--OBn-cis-7.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
spirocyclic-azetidines--OBn-cis-7.log	346KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/13646	Spirocyclic-azetidines, R = OCH2Ph (Benzyl)

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13641	Higher energy conformer
References	10.14469/hpc/13721	IRC

Subject Keywords

Keyword	Value
Gibbs_Energy	-1796.675603
inchi	InChI=1S/C15H18ClNO4S/c16-22(19,20)17-15(18)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-5,14H,6-11H2
inchi	InChI=1S/C14H18O.CClNO3S/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;2-7(5,6)3-1-4/h2-6,14H,1,7-11H2;
inchi	InChI=1S/C15H18ClNO4S/c16-22(19,20)17-15(18)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-5,14H,6-11H2
inchikey	LQZUTXADZZABDD-UHFFFAOYSA-N
inchikey	MIRWOKXWMRRMTK-UHFFFAOYSA-N

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