%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C7H9NO2S2 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H9NO2S2/98120 %R 10.6084/m9.figshare.98120.v1 %2 https://ndownloader.figshare.com/files/224653 %2 https://ndownloader.figshare.com/files/224654 %2 https://ndownloader.figshare.com/files/224655 %2 https://ndownloader.figshare.com/files/224656 %2 https://ndownloader.figshare.com/files/224657 %K InChI=1S/C7H9NO2S2/c1-4(8)5(6(9)10)7(11-2)12-3/h1-3H3 %K opt(calcfc,ts,noeigentest) %K fr %K rwb97xd/6-311G(d,p) %K GenChk %K SCRF=Check %K Guess=TCheck %K Geom=AllCheck %K #N %K C7H9NO2S2 %K C(=[N])([C]([C](SC)SC)C(=O)[O])C %K InChIKey=JTAZIGOUTRPSPL-UHFFFAOYSA-N %K integral=grid=ultrafi %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare