GENERAL INFO

Title: 000185794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110865
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: -228.247978804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 0.5521 2.5563 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9744 -30.9977 -29.7335 -1.3846 1.3343 -2.5695

JOB |

Energies

Energy Value Units
SCF Done: -228.247965156 Eh
Zero-point correction 0.113056 Eh
Thermal correction to Energy 0.118906 Eh
Thermal correction to Enthalpy 0.119850 Eh
Thermal correction to Gibbs Free Energy 0.084264 Eh
Sum of electronic and zero-point Energies -228.134909 Eh
Sum of electronic and thermal Energies -228.129059 Eh
Sum of electronic and thermal Enthalpies -228.128115 Eh
Sum of electronic and thermal Free Energies -228.163702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4415 0.0085 2.5955 2.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7611 -30.0961 -30.9907 -1.7572 -1.0609 2.5462

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