GENERAL INFO

Title: 000000428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5077
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: -229.488342988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2617 0.3593 -1.0975 1.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9429 -31.9854 -30.9744 -5.8426 -2.8537 -1.8636

JOB |

Energies

Energy Value Units
SCF Done: -229.488322751 Eh
Zero-point correction 0.135636 Eh
Thermal correction to Energy 0.142834 Eh
Thermal correction to Enthalpy 0.143779 Eh
Thermal correction to Gibbs Free Energy 0.105224 Eh
Sum of electronic and zero-point Energies -229.352686 Eh
Sum of electronic and thermal Energies -229.345488 Eh
Sum of electronic and thermal Enthalpies -229.344544 Eh
Sum of electronic and thermal Free Energies -229.383098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2737 -0.4927 1.0297 1.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5037 -32.0213 -31.5387 5.6797 3.3272 -2.1353

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