GENERAL INFO

Title: 000261604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N2O4
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: -870.211543168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8496 -0.4928 0.0002 0.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3241 -122.1476 -101.8607 13.0139 0.0014 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -870.211536884 Eh
Zero-point correction 0.160753 Eh
Thermal correction to Energy 0.174360 Eh
Thermal correction to Enthalpy 0.175304 Eh
Thermal correction to Gibbs Free Energy 0.119478 Eh
Sum of electronic and zero-point Energies -870.050784 Eh
Sum of electronic and thermal Energies -870.037177 Eh
Sum of electronic and thermal Enthalpies -870.036233 Eh
Sum of electronic and thermal Free Energies -870.092059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8537 -0.4857 0.0002 0.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7044 -121.9599 -101.8605 13.5799 0.0014 -0.0013

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