GENERAL INFO

Title: 000007522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -340.051138221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6175 2.1475 0.0001 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1235 -42.3157 -47.4655 1.4361 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -340.051130667 Eh
Zero-point correction 0.085018 Eh
Thermal correction to Energy 0.091146 Eh
Thermal correction to Enthalpy 0.092090 Eh
Thermal correction to Gibbs Free Energy 0.054636 Eh
Sum of electronic and zero-point Energies -339.966113 Eh
Sum of electronic and thermal Energies -339.959985 Eh
Sum of electronic and thermal Enthalpies -339.959040 Eh
Sum of electronic and thermal Free Energies -339.996495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5728 2.2608 0.0001 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8366 -42.4503 -47.4655 1.8602 0.0002 -0.0001

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