Gaussian Job Archive for C7H7NO2S2
Henry S. Rzepa
10.6084/m9.figshare.97982.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H7NO2S2/97982
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2012-11-23 14:46:10
InChI=1S/C4H4S2.C2H3N.CO2/c1-4-5-2-3-6-4;1-2-3;2-1-3/h2-3H2;1H3;
InChIKey=BQFGOZBWHQJTMW-UHFFFAOYSA-N
C(#N)C.[C]=C1SCCS1.C(=O)=O
C7H7NO2S2
opt=(calcall,ts,noeigentest,cartesian)
rwb97xd/6-311G(d,p)
#
integra
Organic Chemistry