GENERAL INFO

Title: 000224791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130689
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: -722.306662003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5887 -1.4631 2.5556 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7240 -110.3846 -93.5923 -0.0657 0.7630 1.9835

JOB |

Energies

Energy Value Units
SCF Done: -722.306665105 Eh
Zero-point correction 0.196216 Eh
Thermal correction to Energy 0.209695 Eh
Thermal correction to Enthalpy 0.210639 Eh
Thermal correction to Gibbs Free Energy 0.154858 Eh
Sum of electronic and zero-point Energies -722.110449 Eh
Sum of electronic and thermal Energies -722.096970 Eh
Sum of electronic and thermal Enthalpies -722.096026 Eh
Sum of electronic and thermal Free Energies -722.151808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5731 1.6852 -2.4381 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3198 -110.7341 -93.3798 -0.0227 -0.6039 0.8355

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