DOI: 10.14469/hpc/4665 Metadata

Created: 2018-08-27 15:06

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	26MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	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	-1876.487209
inchi	InChI=1S/C7H5ClN2O4.C6H15N.C4H9N.C4H6O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-4-5-3-1;1-2-3-4-5/h1-3H,4H2;5-7H,1-4H3;5H,1-4H2;2-4H,1H3/b;;;3-2+
inchi	InChI=1S/C21H35ClN4O5/c1-6-7-13-31-32-21(22)16-10-11-17(24(27)28)20(19(16)25(29)30)34-33-18-9-8-12-26(18,36-31)35-23(14(2)3)15(4)5/h6-7,10-11,13-15,18,21H,8-9,12H2,1-5H3/t18-,21-/m1/s1
inchi	InChI=1S/C7H5ClN2O4.C6H15N.C4H9N.C4H6O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-4-5-3-1;1-2-3-4-5/h1-3H,4H2;5-7H,1-4H3;5H,1-4H2;2-4H,1H3/b;;;3-2+
inchikey	FSVJEMXTBFVCPR-WIYYLYMNSA-N
inchikey	ZWCOZTAJYJEJOR-NFQZDYBZSA-N

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