GENERAL INFO

Title: 000014081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -343.661548978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3979 -0.9897 -0.0001 2.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0955 -47.1489 -50.4906 -3.3508 -0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -343.661547021 Eh
Zero-point correction 0.150895 Eh
Thermal correction to Energy 0.159160 Eh
Thermal correction to Enthalpy 0.160105 Eh
Thermal correction to Gibbs Free Energy 0.117561 Eh
Sum of electronic and zero-point Energies -343.510652 Eh
Sum of electronic and thermal Energies -343.502387 Eh
Sum of electronic and thermal Enthalpies -343.501442 Eh
Sum of electronic and thermal Free Energies -343.543986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3796 -1.0330 -0.0001 2.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2055 -47.2563 -50.4905 -3.2748 -0.0005 -0.0006

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