GENERAL INFO

Title: 000067488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41239
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: -417.385318272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4566 -1.3126 0.0001 2.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5857 -54.3095 -60.6620 -8.3980 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -417.385321884 Eh
Zero-point correction 0.121053 Eh
Thermal correction to Energy 0.127798 Eh
Thermal correction to Enthalpy 0.128742 Eh
Thermal correction to Gibbs Free Energy 0.089776 Eh
Sum of electronic and zero-point Energies -417.264268 Eh
Sum of electronic and thermal Energies -417.257524 Eh
Sum of electronic and thermal Enthalpies -417.256580 Eh
Sum of electronic and thermal Free Energies -417.295546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4841 1.2596 0.0001 2.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2688 -54.6868 -60.6620 -8.3902 -0.0001 0.0002

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