GENERAL INFO

Title: 000263040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O
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: -645.993035642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0718 2.9939 0.0019 5.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2236 -73.1487 -90.2560 -4.6339 -0.0071 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -645.993033963 Eh
Zero-point correction 0.171818 Eh
Thermal correction to Energy 0.182271 Eh
Thermal correction to Enthalpy 0.183215 Eh
Thermal correction to Gibbs Free Energy 0.135628 Eh
Sum of electronic and zero-point Energies -645.821216 Eh
Sum of electronic and thermal Energies -645.810763 Eh
Sum of electronic and thermal Enthalpies -645.809819 Eh
Sum of electronic and thermal Free Energies -645.857406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0544 3.0175 -0.0020 5.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8014 -73.2603 -90.2560 4.6747 -0.0073 0.0010

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