DOI: 10.14469/hpc/7270 Metadata

Created: 2020-07-15 14:59

Last modified: 2020-07-15 18:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	918KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	19MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-994.487744
inchi	InChI=1S/C12H15NOS/c15-10-12(11-4-2-1-3-5-11)13-6-8-14-9-7-13/h1-5H,6-10H2
inchikey	QMBDUNYPNCDPRT-UHFFFAOYSA-N

Edit