GENERAL INFO

Title: 000234722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O
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: -492.526702782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5704 -0.2609 -0.0020 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1414 -56.9730 -66.0955 7.1956 0.0086 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -492.526702826 Eh
Zero-point correction 0.125340 Eh
Thermal correction to Energy 0.133167 Eh
Thermal correction to Enthalpy 0.134111 Eh
Thermal correction to Gibbs Free Energy 0.092628 Eh
Sum of electronic and zero-point Energies -492.401363 Eh
Sum of electronic and thermal Energies -492.393536 Eh
Sum of electronic and thermal Enthalpies -492.392591 Eh
Sum of electronic and thermal Free Energies -492.434075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5705 0.2581 -0.0020 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8038 -56.9656 -66.0955 7.1898 -0.0091 -0.0001

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