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.