GENERAL INFO

Title: 000136066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -417.383335287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.3974 0.0000 2.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1518 -48.6750 -60.6223 -0.0011 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -417.383335287 Eh
Zero-point correction 0.121122 Eh
Thermal correction to Energy 0.127904 Eh
Thermal correction to Enthalpy 0.128848 Eh
Thermal correction to Gibbs Free Energy 0.089793 Eh
Sum of electronic and zero-point Energies -417.262213 Eh
Sum of electronic and thermal Energies -417.255431 Eh
Sum of electronic and thermal Enthalpies -417.254487 Eh
Sum of electronic and thermal Free Energies -417.293542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3974 0.0000 2.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1518 -48.7400 -60.6223 0.0000 -0.0001 0.0000

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