GENERAL INFO

Title: 000009207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8201
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: -417.355613017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9841 0.0002 0.0001 5.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9805 -47.5749 -60.7874 0.0007 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -417.355613018 Eh
Zero-point correction 0.120067 Eh
Thermal correction to Energy 0.126955 Eh
Thermal correction to Enthalpy 0.127899 Eh
Thermal correction to Gibbs Free Energy 0.088636 Eh
Sum of electronic and zero-point Energies -417.235546 Eh
Sum of electronic and thermal Energies -417.228658 Eh
Sum of electronic and thermal Enthalpies -417.227714 Eh
Sum of electronic and thermal Free Energies -417.266977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9841 0.0000 0.0001 5.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2415 -47.5749 -60.7874 0.0000 0.0001 -0.0001

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