GENERAL INFO

Title: 000292503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O2
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: -683.044043681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5502 -1.6781 -0.0047 3.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6660 -85.0045 -88.9476 -0.6143 0.0019 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -683.044042917 Eh
Zero-point correction 0.166905 Eh
Thermal correction to Energy 0.178910 Eh
Thermal correction to Enthalpy 0.179854 Eh
Thermal correction to Gibbs Free Energy 0.127482 Eh
Sum of electronic and zero-point Energies -682.877138 Eh
Sum of electronic and thermal Energies -682.865133 Eh
Sum of electronic and thermal Enthalpies -682.864189 Eh
Sum of electronic and thermal Free Energies -682.916561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5347 -1.7016 0.0001 3.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0006 -85.1296 -88.9477 0.3753 -0.0006 0.0001

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