GENERAL INFO

Title: ch3nh3-o-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67075
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NO
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -171.753758225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1734 28.8640 -0.0590 28.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7370 -114.5430 -22.8282 -1.5200 0.0021 0.1813

JOB |

Energies

Energy Value Units
SCF Done: -171.753758225 Eh
Zero-point correction 0.076441 Eh
Thermal correction to Energy 0.081593 Eh
Thermal correction to Enthalpy 0.082537 Eh
Thermal correction to Gibbs Free Energy 0.049833 Eh
Sum of electronic and zero-point Energies -171.677317 Eh
Sum of electronic and thermal Energies -171.672165 Eh
Sum of electronic and thermal Enthalpies -171.671221 Eh
Sum of electronic and thermal Free Energies -171.703926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1734 28.8640 -0.0590 28.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7370 -114.5430 -22.8282 -1.5200 0.0021 0.1813

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