Geometry & MOs

Info

ID:

381104

PubChem CID:

134971747

Reduced:

O3N4C13H13 (1)

Stoich.:

A3B4C13D13 (1)

Weight, g/mol:

447.201893

ΔHf, kcal/mol:

87.99

Dipole, Da:

5.31

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.105164

Charge, e:

 1

Chem-info

IUPAC name:

None

Drug info:

PubChemData

Smile

C[C@@]12C[C@@H](N1/C(=[N+](\O)/[O-])/C=N2)O[N+]#CC3=CC=CC=C3

DOS

IR

Vibrations