GENERAL INFO

Title: 000274973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169576
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: -644.919974796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9698 3.8741 -0.0001 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0579 -74.7798 -81.9074 -14.3322 0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -644.919972991 Eh
Zero-point correction 0.161020 Eh
Thermal correction to Energy 0.171650 Eh
Thermal correction to Enthalpy 0.172595 Eh
Thermal correction to Gibbs Free Energy 0.123292 Eh
Sum of electronic and zero-point Energies -644.758953 Eh
Sum of electronic and thermal Energies -644.748323 Eh
Sum of electronic and thermal Enthalpies -644.747378 Eh
Sum of electronic and thermal Free Energies -644.796681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8851 3.8943 -0.0001 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3782 -74.7836 -81.9076 -14.4764 0.0007 -0.0011

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