DOI: 10.14469/hpc/6433 Metadata

Created: 2019-12-05 18:31

Last modified: 2019-12-18 19:10

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	35MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	11KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/6432	Calculations for Fluoro analogues

Subject Keywords

Keyword	Value
Gibbs_Energy	-2417.846315
inchi	InChI=1S/C21H21N2O9.2C4H8O.C3H6O.Na/c1-12(24)30-11-17-16(31-13(2)25)8-18(32-17)22-10-15(20(27)28)19(26)23(21(22)29)9-14-6-4-3-5-7-14;2*1-2-4-5-3-1;1-3(2)4;/h3-7,10,16-18H,8-9,11H2,1-2H3;2*1-4H2;1-2H3;/q-1;;;;+1/t16-,17+,18+;;;;/m0..../s1
inchi	InChI=1S/C32H43N2O12.Na/c1-16(2)46-53-28(19-8-6-5-7-9-19)34-27(37)21(29(38)45-47-20-12-25(51-53)40-15-20)14-33(31(34)39)22-13-32(44-18(4)36)26(42-22)30(41-17(3)35)50-48-23-10-11-24(43-23)49-52-32;/h5-9,14,20,22-26,28,30H,10-13,15H2,1-4H3;/q-1;+1/t20-,22-,23+,24-,25+,26-,28+,30-,32-;/m1./s1
inchi	InChI=1S/C21H21N2O9.2C4H8O.C3H6O.Na/c1-12(24)30-11-17-16(31-13(2)25)8-18(32-17)22-10-15(20(27)28)19(26)23(21(22)29)9-14-6-4-3-5-7-14;2*1-2-4-5-3-1;1-3(2)4;/h3-7,10,16-18H,8-9,11H2,1-2H3;2*1-4H2;1-2H3;/q-1;;;;+1/t16-,17+,18+;;;;/m0..../s1
inchikey	PESYZOHBKJRTLP-XNAMZPHXSA-N
inchikey	SDUBUJZHFULKBY-PIKIAGLTSA-N

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