GENERAL INFO

Title: 000239334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154033
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: -606.845309837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1735 3.4405 -0.0001 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3990 -70.9783 -74.7343 -9.6221 -0.0012 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -606.845332486 Eh
Zero-point correction 0.152670 Eh
Thermal correction to Energy 0.163964 Eh
Thermal correction to Enthalpy 0.164909 Eh
Thermal correction to Gibbs Free Energy 0.115482 Eh
Sum of electronic and zero-point Energies -606.692662 Eh
Sum of electronic and thermal Energies -606.681368 Eh
Sum of electronic and thermal Enthalpies -606.680424 Eh
Sum of electronic and thermal Free Energies -606.729850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3533 -3.3200 -0.0001 4.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9926 -72.2326 -74.7347 -11.1841 0.0012 -0.0016

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