Geometry & MOs

Info

ID:	165674
PubChem CID:	74582679
Reduced:	P2C6O7H13 (1)
Stoich.:	A2B6C7D13 (1)
Weight, g/mol:	204.059544
ΔH_f, kcal/mol:	-306.37
Dipole, Da:	5.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761037
Charge, e:	-1

Chem-info

IUPAC name:

4-(1-phenylethyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CCCCCOC(P(=O)(O)[O-])P(=O)([O-])[O-]

DOS

IR

Vibrations