4-amino(pentafluorosulfanyl)benzene

DOI: 10.14469/hpc/9753 Metadata

Created: 2021-10-25 14:20

Last modified: 2022-05-21 09:32

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 465KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9649 3.3 - Supertesting set 19F NMR

Subject Keywords

KeywordValue
Gibbs_Energy -1184.092373
inchi InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4H,12H2
inchikey MZGZUHNSMNNSRJ-UHFFFAOYSA-N

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