GENERAL INFO

Title: 000138831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1
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: -171.761630698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4799 1.2816 0.0001 2.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7463 -22.9915 -23.9169 -2.8600 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -171.761627945 Eh
Zero-point correction 0.073239 Eh
Thermal correction to Energy 0.077006 Eh
Thermal correction to Enthalpy 0.077950 Eh
Thermal correction to Gibbs Free Energy 0.047637 Eh
Sum of electronic and zero-point Energies -171.688389 Eh
Sum of electronic and thermal Energies -171.684622 Eh
Sum of electronic and thermal Enthalpies -171.683678 Eh
Sum of electronic and thermal Free Energies -171.713991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4813 2.3660 -0.0001 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4284 -26.7077 -23.9170 3.2258 -0.0003 0.0001

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