GENERAL INFO

Title: 000066962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -227.068524114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5809 -0.1821 -0.8490 2.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9078 -25.3348 -31.2723 0.1656 0.5297 1.9534

JOB |

Energies

Energy Value Units
SCF Done: -227.068546393 Eh
Zero-point correction 0.091352 Eh
Thermal correction to Energy 0.095848 Eh
Thermal correction to Enthalpy 0.096792 Eh
Thermal correction to Gibbs Free Energy 0.064218 Eh
Sum of electronic and zero-point Energies -226.977194 Eh
Sum of electronic and thermal Energies -226.972699 Eh
Sum of electronic and thermal Enthalpies -226.971754 Eh
Sum of electronic and thermal Free Energies -227.004329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1872 2.2943 0.8614 2.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5564 -31.9027 -31.4826 3.0348 -1.3013 -1.2753

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