OC: TI1 -1544.804799

DOI: 10.14469/hpc/4631 Metadata

Created: 2018-08-17 16:32

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

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1544.804799
inchi InChI=1S/C7H5ClN2O4.C7H13NO/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-7(9)8-5-3-4-6-8/h1-3H,4H2;2,7,9H,1,3-6H2/t;7-/m.1/s1
inchi InChI=1S/C14H18ClN3O5/c1-2-13(16-7-3-4-8-16)23-24-14(15)11-6-5-10(17(19)20)9-12(11)18(21)22/h2,5-6,9,13-14,23H,1,3-4,7-8H2/t13-,14-/m1/s1
inchi InChI=1S/C7H5ClN2O4.C7H13NO/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-7(9)8-5-3-4-6-8/h1-3H,4H2;2,7,9H,1,3-6H2/t;7-/m.1/s1
inchikey PZKKOPJZTPMGFQ-ZIAGYGMSSA-N
inchikey ZTJAPKVYTXLXDE-HMZWWLAASA-N

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