GENERAL INFO

Title: 000015112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8944
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: -227.073748436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1839 -0.0004 -0.5394 5.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0019 -26.4524 -31.0297 0.0013 0.4972 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -227.073745993 Eh
Zero-point correction 0.088567 Eh
Thermal correction to Energy 0.095029 Eh
Thermal correction to Enthalpy 0.095974 Eh
Thermal correction to Gibbs Free Energy 0.058515 Eh
Sum of electronic and zero-point Energies -226.985179 Eh
Sum of electronic and thermal Energies -226.978717 Eh
Sum of electronic and thermal Enthalpies -226.977772 Eh
Sum of electronic and thermal Free Energies -227.015231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2110 0.0005 0.0899 5.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1619 -26.4525 -30.9841 0.0009 -0.1325 -0.0001

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