Geometry & MOs

Info

ID:

53003

PubChem CID:

14709385

Reduced:

SN3H6C9 (1)

Stoich.:

AB3C6D9 (1)

Weight, g/mol:

336.992405

ΔHf, kcal/mol:

89.9

Dipole, Da:

1.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.210667

Charge, e:

 0

Chem-info

IUPAC name:

11-thia-13,16-diaza-1-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;perchlorate

Drug info:

PubChemData

Smile

C1=CC=[N+]2C(=C1)SC3=NC=CN=C32

DOS

IR

Vibrations