GENERAL INFO

Title: 000066171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -303.186438651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0401 -2.1143 -0.0006 3.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7208 -37.2736 -45.6195 5.0254 0.0015 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -303.186436126 Eh
Zero-point correction 0.101443 Eh
Thermal correction to Energy 0.107538 Eh
Thermal correction to Enthalpy 0.108482 Eh
Thermal correction to Gibbs Free Energy 0.071151 Eh
Sum of electronic and zero-point Energies -303.084993 Eh
Sum of electronic and thermal Energies -303.078898 Eh
Sum of electronic and thermal Enthalpies -303.077954 Eh
Sum of electronic and thermal Free Energies -303.115285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9769 2.2024 0.0006 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8139 -37.6036 -45.6195 -5.2843 -0.0014 0.0001

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