Geometry & MOs

Info

ID:

412418

PubChem CID:

135085309

Reduced:

PO4C10H12 (1)

Stoich.:

AB4C10D12 (1)

Weight, g/mol:

222.071451

ΔHf, kcal/mol:

-154.25

Dipole, Da:

0.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.836213

Charge, e:

 0

Chem-info

IUPAC name:

6-phenyl-2,3,4,5-tetrahydrothiepine 1,1-dioxide

Drug info:

PubChemData

Smile

CCO[P+](=O)C1=CC=C(C=C1)C(=O)OC

DOS

IR

Vibrations