GENERAL INFO

Title: 000254125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157660
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: -645.948766497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1638 2.1005 0.0002 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1718 -78.4935 -90.3727 -7.7210 0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -645.948766618 Eh
Zero-point correction 0.170489 Eh
Thermal correction to Energy 0.181174 Eh
Thermal correction to Enthalpy 0.182118 Eh
Thermal correction to Gibbs Free Energy 0.133116 Eh
Sum of electronic and zero-point Energies -645.778277 Eh
Sum of electronic and thermal Energies -645.767593 Eh
Sum of electronic and thermal Enthalpies -645.766649 Eh
Sum of electronic and thermal Free Energies -645.815651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1521 2.1179 0.0002 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1563 -78.7048 -90.3727 -7.8525 0.0007 -0.0004

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