GENERAL INFO

Title: 000239041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5N
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: -171.746523008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3636 0.6923 -0.2644 0.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3338 -22.7590 -23.3143 0.3381 -0.1212 -0.3422

JOB |

Energies

Energy Value Units
SCF Done: -171.746519236 Eh
Zero-point correction 0.072056 Eh
Thermal correction to Energy 0.077121 Eh
Thermal correction to Enthalpy 0.078065 Eh
Thermal correction to Gibbs Free Energy 0.045173 Eh
Sum of electronic and zero-point Energies -171.674463 Eh
Sum of electronic and thermal Energies -171.669398 Eh
Sum of electronic and thermal Enthalpies -171.668454 Eh
Sum of electronic and thermal Free Energies -171.701346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4069 -0.7182 0.0075 0.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1733 -22.5375 -23.4715 0.0416 -0.0066 -0.0016

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