GENERAL INFO

Title: HN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478861
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): RB3PW91 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -132.678888403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4824 0.2108 1.9660 2.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5072 -17.1173 -21.0136 -1.6323 -13.4020 0.0976

JOB |

Energies

Energy Value Units
SCF Done: -132.678888403 Eh
Zero-point correction 0.043581 Eh
Thermal correction to Energy 0.047224 Eh
Thermal correction to Enthalpy 0.048169 Eh
Thermal correction to Gibbs Free Energy 0.019749 Eh
Sum of electronic and zero-point Energies -132.635307 Eh
Sum of electronic and thermal Energies -132.631664 Eh
Sum of electronic and thermal Enthalpies -132.630720 Eh
Sum of electronic and thermal Free Energies -132.659139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4824 0.2108 1.9660 2.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5072 -17.1173 -21.0136 -1.6323 -13.4020 0.0976

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