GENERAL INFO

Title: 000270566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2
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: -493.487731397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0985 0.6263 0.0004 2.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2842 -67.7928 -71.7850 15.4092 0.0010 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -493.487682466 Eh
Zero-point correction 0.131292 Eh
Thermal correction to Energy 0.139971 Eh
Thermal correction to Enthalpy 0.140915 Eh
Thermal correction to Gibbs Free Energy 0.097300 Eh
Sum of electronic and zero-point Energies -493.356390 Eh
Sum of electronic and thermal Energies -493.347712 Eh
Sum of electronic and thermal Enthalpies -493.346768 Eh
Sum of electronic and thermal Free Energies -493.390383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0647 0.7297 0.0004 2.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8808 -69.3254 -71.7839 15.4298 0.0010 -0.0008

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