GENERAL INFO

Title: 000007854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5780
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: -171.812378347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9150 -1.1691 0.0022 4.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6397 -23.5784 -23.7432 -0.8462 0.0027 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -171.812380493 Eh
Zero-point correction 0.072781 Eh
Thermal correction to Energy 0.077535 Eh
Thermal correction to Enthalpy 0.078479 Eh
Thermal correction to Gibbs Free Energy 0.045979 Eh
Sum of electronic and zero-point Energies -171.739599 Eh
Sum of electronic and thermal Energies -171.734845 Eh
Sum of electronic and thermal Enthalpies -171.733901 Eh
Sum of electronic and thermal Free Energies -171.766401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8706 1.3085 -0.0002 4.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0290 -23.6639 -23.7432 -1.3327 -0.0004 -0.0003

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