GENERAL INFO

Title: 000282964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -644.920393539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6508 1.8588 -0.0024 3.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8701 -82.1011 -81.8822 -18.2580 0.0084 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -644.920386300 Eh
Zero-point correction 0.160951 Eh
Thermal correction to Energy 0.170688 Eh
Thermal correction to Enthalpy 0.171632 Eh
Thermal correction to Gibbs Free Energy 0.125459 Eh
Sum of electronic and zero-point Energies -644.759435 Eh
Sum of electronic and thermal Energies -644.749699 Eh
Sum of electronic and thermal Enthalpies -644.748754 Eh
Sum of electronic and thermal Free Energies -644.794927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6029 1.9252 0.0024 3.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8243 -82.6823 -81.8824 17.8766 0.0083 0.0022

Report data Creative Commons License
This HTML file Creative Commons License