GENERAL INFO

Title: 000254165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157622
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: -644.919726841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0727 -2.0471 0.0004 6.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7296 -75.8672 -81.9803 -3.3264 -0.0013 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -644.919728315 Eh
Zero-point correction 0.161424 Eh
Thermal correction to Energy 0.171597 Eh
Thermal correction to Enthalpy 0.172541 Eh
Thermal correction to Gibbs Free Energy 0.125655 Eh
Sum of electronic and zero-point Energies -644.758304 Eh
Sum of electronic and thermal Energies -644.748132 Eh
Sum of electronic and thermal Enthalpies -644.747188 Eh
Sum of electronic and thermal Free Energies -644.794073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0683 -2.0601 0.0004 6.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6770 -75.7614 -81.9804 -3.6194 -0.0013 -0.0035

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