GENERAL INFO

Title: 000007814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5818
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: -342.486809843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0053 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2464 -40.1514 -54.6903 0.0000 0.0076 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -342.486809849 Eh
Zero-point correction 0.129915 Eh
Thermal correction to Energy 0.138211 Eh
Thermal correction to Enthalpy 0.139155 Eh
Thermal correction to Gibbs Free Energy 0.098026 Eh
Sum of electronic and zero-point Energies -342.356895 Eh
Sum of electronic and thermal Energies -342.348599 Eh
Sum of electronic and thermal Enthalpies -342.347655 Eh
Sum of electronic and thermal Free Energies -342.388783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0053 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2463 -40.1514 -54.6903 0.0000 -0.0076 0.0001

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