tetrodotoxin, neutral form 3 iso + 3H2O G=-1424.663778

DOI: 10.14469/hpc/6345 Metadata

Created: 2019-11-26 06:50

Last modified: 2019-11-29 17:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 50MB 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 -1424.663778
inchi InChI=1S/C11H17N3O8.3H2O/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;;;/h2-7,15-20H,1H2,(H3,12,13,14);3*1H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;;/m1.../s1
inchi InChI=1S/C11H23N3O11/c12-8-13-6(16)2-3-9(18,1-15)4-5-10(2,7(17)11(19,22-3)23-4)14(8)28-24-29(28)25(5,26-20)27-21/h2-7,13,15-21,24H,1,12H2/t2-,3-,4+,5-,6-,7+,9+,10-,11+/m1/s1
inchikey UHSNOCZNFBXGST-WYNVPTRISA-N
inchikey ANSJQPKXKWHRKW-KDCAHEQLSA-N
inchikey UHSNOCZNFBXGST-WYNVPTRISA-N

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