GENERAL INFO

Title: 000291643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O2
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: -721.096272732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7747 -1.1951 0.0002 2.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4037 -77.9265 -91.9550 2.4707 -0.0037 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -721.096292294 Eh
Zero-point correction 0.173115 Eh
Thermal correction to Energy 0.185930 Eh
Thermal correction to Enthalpy 0.186874 Eh
Thermal correction to Gibbs Free Energy 0.134058 Eh
Sum of electronic and zero-point Energies -720.923177 Eh
Sum of electronic and thermal Energies -720.910362 Eh
Sum of electronic and thermal Enthalpies -720.909418 Eh
Sum of electronic and thermal Free Energies -720.962234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7411 1.2434 -0.0001 2.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8048 -77.8688 -91.9550 -0.8047 -0.0003 0.0001

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