Geometry & MOs

Info

ID:

410108

PubChem CID:

135082897

Reduced:

OSC11H11 (1)

Stoich.:

ABC11D11 (1)

Weight, g/mol:

352.017222

ΔHf, kcal/mol:

-0.58

Dipole, Da:

2.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.773863

Charge, e:

 0

Chem-info

IUPAC name:

2-benzyl-5-phenyl-1,3-oxathiol-1-ium;perchlorate

Drug info:

PubChemData

Smile

CCC1=[O+]C(=CS1)C2=CC=CC=C2

DOS

IR

Vibrations