GENERAL INFO

Title: 000254722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3
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: -836.720601730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0028 -2.8354 -0.0014 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1917 -104.7323 -99.7771 -21.6095 0.0076 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -836.720594950 Eh
Zero-point correction 0.227516 Eh
Thermal correction to Energy 0.242917 Eh
Thermal correction to Enthalpy 0.243861 Eh
Thermal correction to Gibbs Free Energy 0.183869 Eh
Sum of electronic and zero-point Energies -836.493079 Eh
Sum of electronic and thermal Energies -836.477678 Eh
Sum of electronic and thermal Enthalpies -836.476734 Eh
Sum of electronic and thermal Free Energies -836.536726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9864 2.8469 0.0192 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9011 -104.7427 -99.7781 -21.2251 -0.1524 -0.0907

Report data Creative Commons License
This HTML file Creative Commons License