GENERAL INFO

Title: 000268319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2
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: -606.990181436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 -3.0214 0.0002 3.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9198 -63.9249 -77.2721 -5.5843 0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -606.990169206 Eh
Zero-point correction 0.157798 Eh
Thermal correction to Energy 0.168326 Eh
Thermal correction to Enthalpy 0.169270 Eh
Thermal correction to Gibbs Free Energy 0.121863 Eh
Sum of electronic and zero-point Energies -606.832371 Eh
Sum of electronic and thermal Energies -606.821843 Eh
Sum of electronic and thermal Enthalpies -606.820899 Eh
Sum of electronic and thermal Free Energies -606.868307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5826 3.0049 0.0002 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5475 -64.3469 -77.2722 -6.8371 -0.0016 0.0002

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