C 7 H 7 N 1 O 2 S 2

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C 7 H 7 N 1 O 2 S 2

dc.contributor Henry S Rzepa
dc.date.accessioned 2012-11-23T15:00:49Z
dc.date.available 2012-11-23T15:00:49Z
dc.date.issued 2012-11-23
dc.identifier InChI=1S/C4H4S2.C2H3N.CO2/c1-4-5-2-3-6-4;1-2-3;2-1-3/h2-3H2;1H3;
dc.identifier InChIKey=BQFGOZBWHQJTMW-UHFFFAOYSA-N
dc.identifier.uri http://hdl.handle.net/10042/22058
dc.identifier.uri http://dx.doi.org/10.14469/ch/16019
dc.description # opt=(calcall,ts,noeigentest,cartesian) rwb97xd/6-311g(d,p) # integra
dc.publisher Imperial College London
dc.rights Henry S Rzepa
dc.title C 7 H 7 N 1 O 2 S 2
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 1.288Kb chemical/x-gaussian-input View/Open
logfile.log 902.6Kb chemical/x-gaussian-log View/Open
checkpoint.fchk.gz 743.5Kb chemical/x-gaussian-checkpoint View/Open
cml.xml 2.432Kb chemical/x-cml View/Open
inchi.txt 102bytes chemical/x-inchi View/Open
smiles.txt 27bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes chemical/x-wavefunction View/Open
description.txt 72bytes Text file View/Open
archive-cml-1.xml 6.827Kb chemical/x-cml View/Open

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