Dataset: CpPTcS5, G = -2725.731643 DG = -9.03 dihed 67.8 NBO7 NEDA Total Interaction (E) : -150.453

DOI: 10.14469/hpc/15785 Metadata

Created: 2026-03-11 10:54

Last modified: 2026-03-13 13:57

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
checkpoint.fchk	93.3 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
CpPTcS5.gjf	2.2 kB	chemical/x-gaussian-input	Gaussian input file
CpPTcS5.log	2.6 MB	chemical/x-gaussian-log	Gaussian log file
opt.cml	4.0 kB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	385.9 MB	chemical/x-rawbinaryarray	Raw Binary Array File

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H5.C3H9P.S5.Tc/c1-2-4-5-3-1;1-4(2)3;1-3-5-4-2;/h1-5H;1-3H3;;
inchikey	ZPGJMRLJHPWBFR-UHFFFAOYSA-N
inchi	InChI=1S/C5H5.C3H9P.H2S5.Tc/c1-2-4-5-3-1;1-4(2)3;1-3-5-4-2;/h1-5H;1-3H3;1-2H;/q;;;+1/p-1
inchikey	RPHDIRWVXYCOJD-UHFFFAOYSA-M