GENERAL INFO

Title: 000006210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -304.414177624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4919 -0.7631 0.0001 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7701 -40.1246 -44.4432 -4.9886 0.0006 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -304.414183791 Eh
Zero-point correction 0.124010 Eh
Thermal correction to Energy 0.130570 Eh
Thermal correction to Enthalpy 0.131514 Eh
Thermal correction to Gibbs Free Energy 0.093185 Eh
Sum of electronic and zero-point Energies -304.290174 Eh
Sum of electronic and thermal Energies -304.283614 Eh
Sum of electronic and thermal Enthalpies -304.282669 Eh
Sum of electronic and thermal Free Energies -304.320999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4684 -0.8365 0.0001 2.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5876 -40.4407 -44.4431 -4.9070 0.0014 -0.0005

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