GENERAL INFO

Title: 000031018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20441
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: -342.459659872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4221 2.3432 0.5325 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8667 -45.2766 -47.4799 5.0419 -0.0932 0.6491

JOB |

Energies

Energy Value Units
SCF Done: -342.459656426 Eh
Zero-point correction 0.130996 Eh
Thermal correction to Energy 0.138456 Eh
Thermal correction to Enthalpy 0.139400 Eh
Thermal correction to Gibbs Free Energy 0.097874 Eh
Sum of electronic and zero-point Energies -342.328660 Eh
Sum of electronic and thermal Energies -342.321201 Eh
Sum of electronic and thermal Enthalpies -342.320256 Eh
Sum of electronic and thermal Free Energies -342.361783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4112 2.3752 0.3771 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8539 -45.3412 -47.5763 5.3056 -0.4723 0.5643

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