GENERAL INFO

Title: 000259219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160393
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: -682.966326994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8900 0.0002 -0.0003 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6271 -75.1121 -87.4760 0.0044 -0.0009 1.7509

JOB |

Energies

Energy Value Units
SCF Done: -682.966326748 Eh
Zero-point correction 0.167784 Eh
Thermal correction to Energy 0.179408 Eh
Thermal correction to Enthalpy 0.180352 Eh
Thermal correction to Gibbs Free Energy 0.128778 Eh
Sum of electronic and zero-point Energies -682.798543 Eh
Sum of electronic and thermal Energies -682.786919 Eh
Sum of electronic and thermal Enthalpies -682.785975 Eh
Sum of electronic and thermal Free Energies -682.837548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8900 -0.0001 -0.0003 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1163 -75.1202 -87.4679 -0.0003 -0.0014 1.7791

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