DOI: 10.14469/hpc/11415 Metadata

Created: 2022-10-13 08:06

Last modified: 2022-10-13 09:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-3-8-3-2-5.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian-3-8-3-2-5.log	879KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10353	Amidation

Subject Keywords

Keyword	Value
Gibbs_Energy	-612.431622
inchi	InChI=1S/C7H5O2.CH6N.CH5N/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H;1-2H3;2H2,1H3
inchi	InChI=1S/C9H16N2O2/c1-10-14-11(2)15-13-9(12)8-6-4-3-5-7-8/h3-7,11H,10H2,1-2H3
inchi	InChI=1S/C7H5O2.CH6N.CH5N/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H;1-2H3;2H2,1H3
inchikey	XOHZOTDCYCXQGZ-UHFFFAOYSA-N
inchikey	FHHNRNYTYBRCRA-UHFFFAOYSA-N

Edit