GENERAL INFO

Title: 000233285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O2
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: -721.038475788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9176 3.4575 0.0282 6.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2815 -80.1369 -95.7273 5.9283 0.0580 -0.3687

JOB |

Energies

Energy Value Units
SCF Done: -721.038491227 Eh
Zero-point correction 0.175470 Eh
Thermal correction to Energy 0.187107 Eh
Thermal correction to Enthalpy 0.188051 Eh
Thermal correction to Gibbs Free Energy 0.138062 Eh
Sum of electronic and zero-point Energies -720.863021 Eh
Sum of electronic and thermal Energies -720.851384 Eh
Sum of electronic and thermal Enthalpies -720.850440 Eh
Sum of electronic and thermal Free Energies -720.900429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9655 -3.3885 -0.0009 6.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1628 -80.8120 -95.7308 5.8692 0.0262 0.0035

Report data Creative Commons License
This HTML file Creative Commons License