DOI: 10.14469/hpc/7860 Metadata

Created: 2021-02-02 13:41

Last modified: 2021-02-04 08:11

Author: Alan Armstrong

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	403KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	14KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
parent_R_scan_conf3_CD.log	234KB	chemical/x-gaussian-log	Gaussian ECD calculation log file
parent_R_scan_conf3_CD_ecd.txt	43KB	text/plain	ECD data

Member of collection / collaboration

DOI	Description
10.14469/hpc/7859	Sulfoximines

Subject Keywords

Keyword	Value
Gibbs_Energy	-877.388083
inchi	InChI=1S/C9H11NOS/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-8,10H,1H3/b8-2+
inchi	InChI=1S/C9H12NOS/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-8,10-11H,1H3/b8-2+
inchi	InChI=1S/C9H11NOS/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-8,10H,1H3/b8-2+
inchikey	AEOPAKSGNVFWKR-KRXBUXKQSA-N
inchikey	UEKOTYJAJIKRGK-KRXBUXKQSA-N
inchikey	AEOPAKSGNVFWKR-KRXBUXKQSA-N

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