GENERAL INFO

Title: 000144586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77094
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: -171.782668960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1884 -1.9427 0.0000 2.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2393 -22.6687 -27.1437 4.1622 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -171.782668982 Eh
Zero-point correction 0.072305 Eh
Thermal correction to Energy 0.076794 Eh
Thermal correction to Enthalpy 0.077738 Eh
Thermal correction to Gibbs Free Energy 0.045959 Eh
Sum of electronic and zero-point Energies -171.710364 Eh
Sum of electronic and thermal Energies -171.705875 Eh
Sum of electronic and thermal Enthalpies -171.704931 Eh
Sum of electronic and thermal Free Energies -171.736710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1559 1.9622 0.0000 2.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1370 -23.0212 -27.1437 4.2464 0.0001 0.0001

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