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.