tetrodotoxin, neutral form 3 + 1CHCl3 E= -2614.95304 G=-2614.673681

DOI: 10.14469/hpc/6352 Metadata

Created: 2019-11-29 17:05

Last modified: 2019-11-29 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 49MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6278 The structure of tetrodotoxin

Subject Keywords

KeywordValue
Gibbs_Energy -2614.673681
inchi InChI=1S/C11H17N3O8.CHCl3/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5;2-1(3)4/h2-7,15-20H,1H2,(H3,12,13,14);1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;/m1./s1
inchi InChI=1S/C12H18Cl3N3O8/c13-12(14,15)27-26-11-7(22)10-2(6(21)17-8(16)18-10)4(24-11)9(23,1-19)5(25-11)3(10)20/h2-7,19-23,26H,1H2,(H3,16,17,18)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
inchi InChI=1S/C11H17N3O8.CHCl3/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5;2-1(3)4/h2-7,15-20H,1H2,(H3,12,13,14);1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;/m1./s1
inchikey QWISXWBOZMYNDI-QOZOJKKESA-N
inchikey HYHCZJYDMYITHT-JBHCYYBDSA-N

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