Geometry & MOs

Info

ID:

180939

PubChem CID:

76708399

Reduced:

IrN5H55C73 (1)

Stoich.:

AB5C55D73 (1)

Weight, g/mol:

241.110279

ΔHf, kcal/mol:

553.23

Dipole, Da:

40.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.808180

Charge, e:

 0

Chem-info

IUPAC name:

(1-naphthalen-2-ylethylideneamino) propanoate

Drug info:

PubChemData

Smile

C=CC1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC(=CC=C4)C5=CC=CC=N5.C=CC1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC(=[C-]C=C4)C5=CC=CC=N5.C1=CC=C([C-]=C1)C2=CC=CC=N2.[Ir]

DOS

IR

Vibrations