GENERAL INFO

Title: 000295576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186947
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: -647.086846251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4708 0.3699 1.4015 8.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6634 -88.4038 -90.3614 -6.0194 -10.0000 0.4733

JOB |

Energies

Energy Value Units
SCF Done: -647.086833400 Eh
Zero-point correction 0.187869 Eh
Thermal correction to Energy 0.202153 Eh
Thermal correction to Enthalpy 0.203097 Eh
Thermal correction to Gibbs Free Energy 0.145482 Eh
Sum of electronic and zero-point Energies -646.898964 Eh
Sum of electronic and thermal Energies -646.884681 Eh
Sum of electronic and thermal Enthalpies -646.883737 Eh
Sum of electronic and thermal Free Energies -646.941352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5003 -1.2629 0.0107 8.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0807 -88.7272 -89.4963 10.9557 0.0004 0.0480

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