GENERAL INFO

Title: 000287168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2
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: -722.211189812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8314 -1.5898 0.0063 7.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5329 -113.1572 -89.9453 -3.4427 -0.0058 0.0203

JOB |

Energies

Energy Value Units
SCF Done: -722.211200350 Eh
Zero-point correction 0.189407 Eh
Thermal correction to Energy 0.205130 Eh
Thermal correction to Enthalpy 0.206074 Eh
Thermal correction to Gibbs Free Energy 0.146710 Eh
Sum of electronic and zero-point Energies -722.021793 Eh
Sum of electronic and thermal Energies -722.006070 Eh
Sum of electronic and thermal Enthalpies -722.005126 Eh
Sum of electronic and thermal Free Energies -722.064490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8082 -1.6858 -0.0007 7.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3532 -113.1009 -89.9451 -3.1403 0.0097 0.0003

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