GENERAL INFO

Title: 000007243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -342.484616167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1937 0.0006 0.0130 3.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1419 -36.9726 -54.7113 0.0005 0.0371 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -342.484616165 Eh
Zero-point correction 0.130125 Eh
Thermal correction to Energy 0.137637 Eh
Thermal correction to Enthalpy 0.138581 Eh
Thermal correction to Gibbs Free Energy 0.098991 Eh
Sum of electronic and zero-point Energies -342.354491 Eh
Sum of electronic and thermal Energies -342.346979 Eh
Sum of electronic and thermal Enthalpies -342.346035 Eh
Sum of electronic and thermal Free Energies -342.385626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1937 0.0000 0.0130 3.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7804 -36.9726 -54.7113 0.0003 -0.0357 -0.0049

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