cylindricine, NMR, VCD

DOI: 10.14469/hpc/12223 Metadata

Created: 2023-01-29 08:27

Last modified: 2023-01-30 12:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
cycindricine-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
cycindricine-4.log 605KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 99MB chemical/x-gaussian-checkpoint Formatted checkpoint file
Rawbinaryarray.baf 150MB chemical/x-rawbinaryarray Raw Binary Array File
cylindricine_vcd.svg 95KB image/svg+xml VCD spectrum

Member of collection / collaboration

DOIDescription
10.14469/hpc/12231 Determining absolute configuration: Cylindricine.

Subject Keywords

KeywordValue
Gibbs_Energy -1439.232868
inchi InChI=1S/C20H32N2O2S/c1-3-4-7-16-12-19(24-15(2)23)18-8-5-6-10-20(18)11-9-17(22(16)20)13-25-14-21/h16-19H,3-13H2,1-2H3/t16-,17+,18-,19+,20+/m1/s1
inchikey BDGRIDDIUDXEGU-RMMWZPCPSA-N

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