GENERAL INFO

Title: 000260511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159443
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: -645.958255267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6400 2.3963 -1.6508 10.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3656 -86.9770 -83.2409 8.4552 -5.8031 -3.9718

JOB |

Energies

Energy Value Units
SCF Done: -645.958262502 Eh
Zero-point correction 0.169462 Eh
Thermal correction to Energy 0.181351 Eh
Thermal correction to Enthalpy 0.182295 Eh
Thermal correction to Gibbs Free Energy 0.130554 Eh
Sum of electronic and zero-point Energies -645.788800 Eh
Sum of electronic and thermal Energies -645.776911 Eh
Sum of electronic and thermal Enthalpies -645.775967 Eh
Sum of electronic and thermal Free Energies -645.827709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6870 -2.7041 0.4939 10.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6195 -80.8705 -88.7677 9.1592 -2.1371 2.9851

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