GENERAL INFO

Title: 000260950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158721
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: -722.317156284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5704 0.0740 1.7924 5.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2003 -101.0835 -95.0289 -1.8493 -22.0295 0.6707

JOB |

Energies

Energy Value Units
SCF Done: -722.317144692 Eh
Zero-point correction 0.195469 Eh
Thermal correction to Energy 0.209546 Eh
Thermal correction to Enthalpy 0.210490 Eh
Thermal correction to Gibbs Free Energy 0.152337 Eh
Sum of electronic and zero-point Energies -722.121676 Eh
Sum of electronic and thermal Energies -722.107599 Eh
Sum of electronic and thermal Enthalpies -722.106654 Eh
Sum of electronic and thermal Free Energies -722.164808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5335 0.0268 -1.9044 5.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5951 -101.1546 -95.9814 0.4899 -22.2135 -0.0124

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