GENERAL INFO

Title: 000267168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N6O9
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1464.27130656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1660 -0.0013 0.2540 1.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9636 -146.4767 -197.2930 0.7393 -0.6137 1.3940

JOB |

Energies

Energy Value Units
SCF Done: -1464.27131761 Eh
Zero-point correction 0.195417 Eh
Thermal correction to Energy 0.218112 Eh
Thermal correction to Enthalpy 0.219057 Eh
Thermal correction to Gibbs Free Energy 0.139258 Eh
Sum of electronic and zero-point Energies -1464.075901 Eh
Sum of electronic and thermal Energies -1464.053205 Eh
Sum of electronic and thermal Enthalpies -1464.052261 Eh
Sum of electronic and thermal Free Energies -1464.132059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1604 0.2786 -0.0093 1.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0008 -197.3089 -146.4297 0.5072 0.0085 0.0018

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