GENERAL INFO

Title: 000279598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O2
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: -605.688743794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7084 1.0206 0.0581 2.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9773 -74.0950 -75.8630 -11.8128 -0.6406 0.0431

JOB |

Energies

Energy Value Units
SCF Done: -605.688742154 Eh
Zero-point correction 0.131896 Eh
Thermal correction to Energy 0.141302 Eh
Thermal correction to Enthalpy 0.142247 Eh
Thermal correction to Gibbs Free Energy 0.097150 Eh
Sum of electronic and zero-point Energies -605.556846 Eh
Sum of electronic and thermal Energies -605.547440 Eh
Sum of electronic and thermal Enthalpies -605.546495 Eh
Sum of electronic and thermal Free Energies -605.591592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7566 0.8841 -0.0009 2.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5416 -72.8875 -75.8627 -11.4925 0.0030 0.0029

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