GENERAL INFO

Title: 000037987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25196
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: -171.773277486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1556 1.7297 0.0000 1.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0406 -23.9701 -27.1061 -0.9505 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -171.773276750 Eh
Zero-point correction 0.071344 Eh
Thermal correction to Energy 0.075936 Eh
Thermal correction to Enthalpy 0.076881 Eh
Thermal correction to Gibbs Free Energy 0.044905 Eh
Sum of electronic and zero-point Energies -171.701932 Eh
Sum of electronic and thermal Energies -171.697340 Eh
Sum of electronic and thermal Enthalpies -171.696396 Eh
Sum of electronic and thermal Free Energies -171.728371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1826 1.7271 0.0000 1.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0114 -24.2247 -27.1061 -0.8642 0.0000 0.0001

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