GENERAL INFO

Title: 000018234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2
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: -455.386994059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3759 0.3575 -1.9681 4.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0678 -74.9321 -59.4536 0.7406 -4.9753 -8.9648

JOB |

Energies

Energy Value Units
SCF Done: -455.386983260 Eh
Zero-point correction 0.122785 Eh
Thermal correction to Energy 0.131362 Eh
Thermal correction to Enthalpy 0.132306 Eh
Thermal correction to Gibbs Free Energy 0.088709 Eh
Sum of electronic and zero-point Energies -455.264198 Eh
Sum of electronic and thermal Energies -455.255621 Eh
Sum of electronic and thermal Enthalpies -455.254677 Eh
Sum of electronic and thermal Free Energies -455.298274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3573 -0.5236 -1.9724 4.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4485 -72.6137 -61.8809 1.5710 4.8954 10.5551

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