GENERAL INFO

Title: 000043369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29295
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: -229.448149479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0624 1.0950 1.1803 1.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8125 -33.7723 -32.7369 0.2324 0.4565 0.5154

JOB |

Energies

Energy Value Units
SCF Done: -229.448157438 Eh
Zero-point correction 0.133411 Eh
Thermal correction to Energy 0.140361 Eh
Thermal correction to Enthalpy 0.141305 Eh
Thermal correction to Gibbs Free Energy 0.103667 Eh
Sum of electronic and zero-point Energies -229.314747 Eh
Sum of electronic and thermal Energies -229.307797 Eh
Sum of electronic and thermal Enthalpies -229.306852 Eh
Sum of electronic and thermal Free Energies -229.344491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2275 1.2302 1.0157 1.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9455 -33.7283 -33.0208 0.6944 0.4695 0.5157

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