GENERAL INFO

Title: 000252525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159161
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: -722.309273682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6573 -0.1288 -0.0660 2.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5696 -90.0495 -93.9737 11.1076 7.7260 5.5974

JOB |

Energies

Energy Value Units
SCF Done: -722.309283322 Eh
Zero-point correction 0.196636 Eh
Thermal correction to Energy 0.209752 Eh
Thermal correction to Enthalpy 0.210696 Eh
Thermal correction to Gibbs Free Energy 0.154682 Eh
Sum of electronic and zero-point Energies -722.112647 Eh
Sum of electronic and thermal Energies -722.099531 Eh
Sum of electronic and thermal Enthalpies -722.098587 Eh
Sum of electronic and thermal Free Energies -722.154602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6502 -0.2333 0.0463 2.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4720 -85.1607 -97.9466 13.4960 0.0921 0.0283

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