Geometry & MOs

Info

ID:	40356
PubChem CID:	8143987
Reduced:	SN6C18H21 (1)
Stoich.:	AB6C18D21 (1)
Weight, g/mol:	352.147016
ΔH_f, kcal/mol:	158.21
Dipole, Da:	3.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.138112
Charge, e:	0

Chem-info

IUPAC name:

1-phenyl-4-[(4-phenylpiperazin-1-yl)methyl]tetrazole-5-thione

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)N(N=N2)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations