GENERAL INFO

Title: 000230537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2
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: -722.347387959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8037 1.7067 6.1894 7.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1722 -82.6746 -93.7016 7.2307 18.5695 1.2474

JOB |

Energies

Energy Value Units
SCF Done: -722.347415881 Eh
Zero-point correction 0.197466 Eh
Thermal correction to Energy 0.210812 Eh
Thermal correction to Enthalpy 0.211756 Eh
Thermal correction to Gibbs Free Energy 0.156471 Eh
Sum of electronic and zero-point Energies -722.149950 Eh
Sum of electronic and thermal Energies -722.136604 Eh
Sum of electronic and thermal Enthalpies -722.135660 Eh
Sum of electronic and thermal Free Energies -722.190945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6726 -3.2104 5.6477 7.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9589 -84.2925 -93.8020 10.7211 -16.2125 2.1544

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