Geometry & MOs

Info

ID:

411184

PubChem CID:

135083995

Reduced:

BrOSH8C12 (1)

Stoich.:

ABCD8E12 (1)

Weight, g/mol:

278.94792

ΔHf, kcal/mol:

25.61

Dipole, Da:

2.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.167932

Charge, e:

 1

Chem-info

IUPAC name:

4-bromo-4H-phenoxathiin-5-ium

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)[O+]=C3C=CC(C=C3S2)Br

DOS

IR

Vibrations