10.6084/m9.figshare.98147.v1 Henry S. Rzepa Henry S. Rzepa Gaussian Job Archive for C7H9NO2S2 figshare 2012 InChI=1S/C7H9NO2S2/c1-4(8)5(6(9)10)7(11-2)12-3/h1-3H3 Freq opt(calcfc,ts,noeigentest) fr rwb97xd/6-311G(d,p) GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C7H9NO2S2 C(=[N])(C(=C(SC)SC)C(=O)[O])C InChIKey=JTAZIGOUTRPSPL-UHFFFAOYSA-N integral=grid=ul Organic Chemistry 2012-11-26 13:09:05 Dataset https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H9NO2S2/98147 Archive of work produced using the resources of the Imperial College High Performance Computing Service.