GENERAL INFO

Title: 000163648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -342.821764988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6047 -0.8344 -0.0004 1.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5343 -31.2822 -49.3746 -1.6810 -0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -342.821766870 Eh
Zero-point correction 0.142381 Eh
Thermal correction to Energy 0.149488 Eh
Thermal correction to Enthalpy 0.150433 Eh
Thermal correction to Gibbs Free Energy 0.110778 Eh
Sum of electronic and zero-point Energies -342.679386 Eh
Sum of electronic and thermal Energies -342.672278 Eh
Sum of electronic and thermal Enthalpies -342.671334 Eh
Sum of electronic and thermal Free Energies -342.710989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4387 -0.4972 0.0008 1.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5804 -31.4345 -49.3747 1.2605 -0.0002 0.0008

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