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