GENERAL INFO

Title: 000042007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 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: -229.461647887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 -0.3386 1.6106 1.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2751 -34.2061 -31.3065 -0.8967 2.8037 -0.3242

JOB |

Energies

Energy Value Units
SCF Done: -229.461649478 Eh
Zero-point correction 0.134901 Eh
Thermal correction to Energy 0.142052 Eh
Thermal correction to Enthalpy 0.142996 Eh
Thermal correction to Gibbs Free Energy 0.104584 Eh
Sum of electronic and zero-point Energies -229.326748 Eh
Sum of electronic and thermal Energies -229.319598 Eh
Sum of electronic and thermal Enthalpies -229.318654 Eh
Sum of electronic and thermal Free Energies -229.357066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4689 0.4500 1.5633 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0228 -34.1594 -31.8498 -1.0581 -2.5580 0.4331

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