GENERAL INFO

Title: 000138836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -228.214743075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.9992 0.0005 0.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8282 -29.2837 -35.3208 0.0012 -1.8808 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -228.214745899 Eh
Zero-point correction 0.110481 Eh
Thermal correction to Energy 0.116532 Eh
Thermal correction to Enthalpy 0.117476 Eh
Thermal correction to Gibbs Free Energy 0.081823 Eh
Sum of electronic and zero-point Energies -228.104264 Eh
Sum of electronic and thermal Energies -228.098214 Eh
Sum of electronic and thermal Enthalpies -228.097270 Eh
Sum of electronic and thermal Free Energies -228.132923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9992 0.0000 0.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7049 -29.2612 -35.4442 -0.0001 -1.5730 -0.0002

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