10.6084/m9.figshare.98163.v1 Henry S. Rzepa Henry S. Rzepa Gaussian Job Archive for C12H11NO2S2 figshare 2012 InChI=1S/C12H11NO2S2/c1-16-12(17-2)9(11(14)15)10(13)8-6-4-3-5-7-8/h3-7H,1-2H3 Freq opt(calcfc,ts,noeigentest) fr rwb97xd/6-311G(d,p) GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C12H11NO2S2 C(=[N])(C(=C(SC)SC)C(=O)[O])c1ccccc1 InChIKey=VHWSIRRRJZIJOJ-UHFFFAOYSA-N integral=grid=ul Organic Chemistry 2012-11-26 14:58:57 Dataset https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C12H11NO2S2/98163 Archive of work produced using the resources of the Imperial College High Performance Computing Service.