Geometry & MOs

Info

ID:

181886

PubChem CID:

76809983

Reduced:

IrN2H12C13 (1)

Stoich.:

AB2C12D13 (1)

Weight, g/mol:

162.090546

ΔHf, kcal/mol:

289.76

Dipole, Da:

29.5

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.913583

Charge, e:

 0

Chem-info

IUPAC name:

3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene

Drug info:

PubChemData

Smile

CC1=CC2=CC=C[C-]=C2N3C1=CN([CH-]3)C.[Ir]

DOS

IR

Vibrations