GENERAL INFO

Title: 000136928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -301.950083244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3605 0.0003 0.0001 0.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5208 -35.2897 -43.7696 0.0028 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -301.950083244 Eh
Zero-point correction 0.077925 Eh
Thermal correction to Energy 0.083550 Eh
Thermal correction to Enthalpy 0.084494 Eh
Thermal correction to Gibbs Free Energy 0.048553 Eh
Sum of electronic and zero-point Energies -301.872159 Eh
Sum of electronic and thermal Energies -301.866534 Eh
Sum of electronic and thermal Enthalpies -301.865589 Eh
Sum of electronic and thermal Free Energies -301.901530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3605 -0.0002 -0.0001 0.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5358 -35.2897 -43.7696 -0.0017 -0.0005 0.0000

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