GENERAL INFO

Title: 000280103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O
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: -647.135012377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8219 -4.9609 1.1658 5.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9921 -86.7377 -95.4247 -11.2656 -4.2544 10.9407

JOB |

Energies

Energy Value Units
SCF Done: -647.135003743 Eh
Zero-point correction 0.190429 Eh
Thermal correction to Energy 0.203228 Eh
Thermal correction to Enthalpy 0.204173 Eh
Thermal correction to Gibbs Free Energy 0.150796 Eh
Sum of electronic and zero-point Energies -646.944574 Eh
Sum of electronic and thermal Energies -646.931775 Eh
Sum of electronic and thermal Enthalpies -646.930831 Eh
Sum of electronic and thermal Free Energies -646.984208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6156 -4.9846 -1.3526 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8927 -87.3380 -96.1302 10.7248 -4.4750 -10.4796

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