Geometry & MOs

Info

ID:

408054

PubChem CID:

135080809

Reduced:

GaNa3S3N8O12H21C38 (1)

Stoich.:

AB3C3D8E12F21G38 (1)

Weight, g/mol:

930.98259

ΔHf, kcal/mol:

-202.53

Dipole, Da:

10.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.552384

Charge, e:

 0

Chem-info

IUPAC name:

None

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C#CCCCC(=O)O)C3=NC4=NC(=NC5=C6C=CC(=CC6=C7N5[Ga]N3C2=NC8=NC(=N7)C9=C8C=C(C=C9)S(=O)(=O)[O-])S(=O)(=O)[O-])C1=C4C=CC(=C1)S(=O)(=O)[O-].O.[Na+].[Na+].[Na+]

DOS

IR

Vibrations