GENERAL INFO

Title: 000141874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -341.118270521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0549 0.0003 1.2633 4.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1122 -44.4129 -43.5672 -0.0014 -3.6579 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -341.118275481 Eh
Zero-point correction 0.107481 Eh
Thermal correction to Energy 0.112465 Eh
Thermal correction to Enthalpy 0.113409 Eh
Thermal correction to Gibbs Free Energy 0.078842 Eh
Sum of electronic and zero-point Energies -341.010794 Eh
Sum of electronic and thermal Energies -341.005810 Eh
Sum of electronic and thermal Enthalpies -341.004866 Eh
Sum of electronic and thermal Free Energies -341.039433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0779 -0.0007 1.1872 4.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6747 -44.4128 -43.5082 0.0015 -3.6674 0.0017

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