GENERAL INFO

Title: 000123225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91485
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: -227.022014523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6815 0.0195 0.0000 2.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4453 -27.9942 -33.0376 -0.0298 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -227.022014416 Eh
Zero-point correction 0.086356 Eh
Thermal correction to Energy 0.092497 Eh
Thermal correction to Enthalpy 0.093442 Eh
Thermal correction to Gibbs Free Energy 0.056979 Eh
Sum of electronic and zero-point Energies -226.935658 Eh
Sum of electronic and thermal Energies -226.929517 Eh
Sum of electronic and thermal Enthalpies -226.928573 Eh
Sum of electronic and thermal Free Energies -226.965035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6816 -0.0002 0.0000 2.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0682 -27.9940 -33.0376 -0.0024 0.0000 -0.0004

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