GENERAL INFO

Title: 000268117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164656
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: -606.932154757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9700 -1.3448 0.0012 3.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6769 -78.0509 -77.2733 9.1698 -0.0181 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -606.932154502 Eh
Zero-point correction 0.156193 Eh
Thermal correction to Energy 0.166136 Eh
Thermal correction to Enthalpy 0.167080 Eh
Thermal correction to Gibbs Free Energy 0.120484 Eh
Sum of electronic and zero-point Energies -606.775961 Eh
Sum of electronic and thermal Energies -606.766018 Eh
Sum of electronic and thermal Enthalpies -606.765074 Eh
Sum of electronic and thermal Free Energies -606.811670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9693 -1.3464 -0.0012 3.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3754 -78.0402 -77.2733 -9.2413 -0.0184 -0.0194

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