Geometry & MOs

Info

ID:	52879
PubChem CID:	14709130
Reduced:	ClFeNSO4H17C18 (1)
Stoich.:	ABCDE4F17G18 (1)
Weight, g/mol:	477.9411
ΔH_f, kcal/mol:	-0.58
Dipole, Da:	8.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.390379
Charge, e:	-1

Chem-info

IUPAC name:

6-[benzenesulfonyl(bromo)methyl]-N-hydroxycyclohexa-2,4-dien-1-imine oxide;cyclopenta-1,3-diene;iron

Drug info:

PubChemData

Smile

[CH-]1C=CC=C1.C1=CC=C(C=C1)S(=O)(=O)[C@@H]([C@@H]\2C=CC=C/C2=[N+](\O)/[O-])Cl.[Fe]

DOS

IR

Vibrations