Dataset: N3NiS4 18-e, G = -3620.255638 + ⅛S8= -398.16539925 = -4,018.42103725, DG = -1.86

DOI: 10.14469/hpc/15754 Metadata

Created: 2026-02-27 07:23

Last modified: 2026-03-01 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Member of Collection

DOI	Description
10.14469/hpc/15110	S4/S5/S6 systems

Files

Filename	Size	Type	Description
opt.cml	5.4 kB	chemical/x-cml	Optimised geometry
N2NiS4-2.gjf	2.4 kB	chemical/x-gaussian-input	Gaussian input file
N2NiS4-2.log	1.4 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	33.7 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
N3NiS4.out	228.0 kB	application/octet-stream	ORCA EDA output Def2-QZVPP
N3NiS4.out	189.6 kB	application/octet-stream	ORCA EDA output Def2-TZVPP

Subject Keywords

Keyword	Value
Gibbs_Energy	-3620.255638
inchi	InChI=1S/C9H21N3.Ni.H2S4/c1-10-4-6-11(2)8-9-12(3)7-5-10;;1-3-4-2/h4-9H2,1-3H3;;1-2H/q;+2;/p-2
inchikey	QFUFICIAUZNXIG-UHFFFAOYSA-L