GENERAL INFO

Title: 000286372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O3
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: -873.501620615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4283 2.0292 1.2673 3.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9123 -112.7872 -113.7055 -10.1273 -2.3941 7.0755

JOB |

Energies

Energy Value Units
SCF Done: -873.501666264 Eh
Zero-point correction 0.211077 Eh
Thermal correction to Energy 0.226388 Eh
Thermal correction to Enthalpy 0.227333 Eh
Thermal correction to Gibbs Free Energy 0.167289 Eh
Sum of electronic and zero-point Energies -873.290589 Eh
Sum of electronic and thermal Energies -873.275278 Eh
Sum of electronic and thermal Enthalpies -873.274334 Eh
Sum of electronic and thermal Free Energies -873.334378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1629 -2.1264 -1.5562 3.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6302 -115.3156 -113.4745 8.9136 2.0937 5.9335

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