GENERAL INFO

Title: 000011646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -132.524208371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0196 -0.0001 -0.0001 4.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3200 -17.6173 -17.6185 -0.0003 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -132.524208360 Eh
Zero-point correction 0.044454 Eh
Thermal correction to Energy 0.048147 Eh
Thermal correction to Enthalpy 0.049091 Eh
Thermal correction to Gibbs Free Energy 0.020393 Eh
Sum of electronic and zero-point Energies -132.479754 Eh
Sum of electronic and thermal Energies -132.476062 Eh
Sum of electronic and thermal Enthalpies -132.475118 Eh
Sum of electronic and thermal Free Energies -132.503816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0196 -0.0001 0.0000 4.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0844 -17.6173 -17.6185 0.0003 0.0000 0.0000

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