TY - DATA T1 - Gaussian Job Archive for C7H9NO2S2 PY - 2012/11/26 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H9NO2S2/98147 DO - 10.6084/m9.figshare.98147.v1 L4 - https://ndownloader.figshare.com/files/224683 L4 - https://ndownloader.figshare.com/files/224684 L4 - https://ndownloader.figshare.com/files/224685 L4 - https://ndownloader.figshare.com/files/224686 L4 - https://ndownloader.figshare.com/files/224687 KW - InChI=1S/C7H9NO2S2/c1-4(8)5(6(9)10)7(11-2)12-3/h1-3H3 KW - Freq KW - opt(calcfc,ts,noeigentest) KW - fr KW - rwb97xd/6-311G(d,p) KW - GenChk KW - SCRF=Check KW - Guess=TCheck KW - Geom=AllCheck KW - #N KW - C7H9NO2S2 KW - C(=[N])(C(=C(SC)SC)C(=O)[O])C KW - InChIKey=JTAZIGOUTRPSPL-UHFFFAOYSA-N KW - integral=grid=ul KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -