GENERAL INFO

Title: 000297061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189237
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: -645.954029179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8983 -3.2791 1.7267 8.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2000 -82.9218 -83.7040 8.6415 -4.7036 -5.2316

JOB |

Energies

Energy Value Units
SCF Done: -645.953999440 Eh
Zero-point correction 0.169439 Eh
Thermal correction to Energy 0.181342 Eh
Thermal correction to Enthalpy 0.182286 Eh
Thermal correction to Gibbs Free Energy 0.130483 Eh
Sum of electronic and zero-point Energies -645.784560 Eh
Sum of electronic and thermal Energies -645.772658 Eh
Sum of electronic and thermal Enthalpies -645.771714 Eh
Sum of electronic and thermal Free Energies -645.823517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8637 -3.7216 -0.6568 8.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2711 -78.7141 -88.3430 10.0119 2.3641 -2.9372

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