Geometry & MOs

Info

ID:

174873

PubChem CID:

75825819

Reduced:

O3N4C6H11 (1)

Stoich.:

A3B4C6D11 (1)

Weight, g/mol:

171.088201

ΔHf, kcal/mol:

-8.79

Dipole, Da:

5.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.764161

Charge, e:

 1

Chem-info

IUPAC name:

N-ethyl-1-methyl-4-nitro-4H-imidazol-1-ium-5-amine

Drug info:

PubChemData

Smile

C[N+]1=C(C(N=C1)[N+](=O)[O-])NCCO

DOS

IR

Vibrations