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Gaussian Job Archive for C14H14N2OS

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posted on 2014-09-22, 06:23 authored by Henry S. RzepaHenry S. Rzepa
Archive of work produced using the resources of the Imperial College High Performance Computing Service.

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    InChI=1S/C14H14N2OS/c1-10(17)16-8-5-13-11(6-9-18-13)14(16)12-4-2-3-7-15-12/h2-4,6-7,9,14H,5,8H2,1H3/t14-/m1/s1geom=connectivityscrf=(cpcm,solvent=chloroform)freq(vcd)optFreqRwB97XD/TZVPGenChkSCRF=CheckGuess=TCheckGeom=AllCheck#NC14H14N2OSC1CN([C@H](c2c1scc2)c1ccccn1)C(=O)CInChIKey=JHPUXUIZUWSOPH-CQSZACIVSA-Nwb97xOrganic Chemistry

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