GENERAL INFO

Title: 000140542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72633
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: -171.719213722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6289 0.7766 1.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1791 -28.2286 -23.6523 0.0000 0.0000 -2.6450

JOB |

Energies

Energy Value Units
SCF Done: -171.719210067 Eh
Zero-point correction 0.072755 Eh
Thermal correction to Energy 0.076489 Eh
Thermal correction to Enthalpy 0.077434 Eh
Thermal correction to Gibbs Free Energy 0.047315 Eh
Sum of electronic and zero-point Energies -171.646455 Eh
Sum of electronic and thermal Energies -171.642721 Eh
Sum of electronic and thermal Enthalpies -171.641776 Eh
Sum of electronic and thermal Free Energies -171.671895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1243 1.4117 1.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1791 -25.1909 -26.5714 0.0000 0.0000 -3.3672

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