GENERAL INFO

Title: 000019474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15496
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: -339.991056196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.7130 -0.0001 5.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6284 -47.0679 -44.1675 0.0004 0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -339.991056198 Eh
Zero-point correction 0.082352 Eh
Thermal correction to Energy 0.089583 Eh
Thermal correction to Enthalpy 0.090527 Eh
Thermal correction to Gibbs Free Energy 0.050396 Eh
Sum of electronic and zero-point Energies -339.908704 Eh
Sum of electronic and thermal Energies -339.901473 Eh
Sum of electronic and thermal Enthalpies -339.900529 Eh
Sum of electronic and thermal Free Energies -339.940660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.7130 0.0001 5.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6284 -48.4024 -44.1675 -0.0001 -0.0012 0.0001

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