GENERAL INFO

Title: 000220410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4
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: -872.590681605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4722 2.3333 -0.6960 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2423 -123.7495 -101.4203 11.4352 -2.9782 0.2021

JOB |

Energies

Energy Value Units
SCF Done: -872.590669363 Eh
Zero-point correction 0.203114 Eh
Thermal correction to Energy 0.218868 Eh
Thermal correction to Enthalpy 0.219812 Eh
Thermal correction to Gibbs Free Energy 0.156942 Eh
Sum of electronic and zero-point Energies -872.387555 Eh
Sum of electronic and thermal Energies -872.371801 Eh
Sum of electronic and thermal Enthalpies -872.370857 Eh
Sum of electronic and thermal Free Energies -872.433727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5027 -2.3996 -0.1442 3.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7899 -122.4384 -102.3755 11.8813 0.7801 4.5865

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