tetrodotoxin, zwitterionic form 1 (Woodward form) + 2CHCl3 G -4034.001261

DOI: 10.14469/hpc/6338 Metadata

Created: 2019-11-22 07:08

Last modified: 2019-11-29 06:25

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 6MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 66MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB 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 -4034.001261
inchi InChI=1S/C11H17N3O8.2CHCl3/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*2-1(3)4/h2-7,13-19H,1,12H2;2*1H/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;/m1../s1
inchi InChI=1S/C13H19Cl6N3O8/c14-12(15,16)31-30(32-13(17,18)19)11-7(26)10-2(6(25)21-8(20)22-10)4(28-11)9(27,1-23)5(29-11)3(10)24/h2-7,21-27H,1,20H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
inchikey SICRHNANMAKYBI-BMCLYLDOSA-N
inchikey NMWDCWAWQICKNU-QOZOJKKESA-N
inchikey SICRHNANMAKYBI-BMCLYLDOSA-N

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