GENERAL INFO

Title: /Water/TS_water ch3hcooo-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33418
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NO3
Calculation type: Geometry optimization TS
Method(s): b3lyp - 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: -360.315533014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7359 0.8317 6.6986 8.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0781 -46.0057 -43.7430 -9.1920 -3.6143 -6.0725

JOB |

Energies

Energy Value Units
SCF Done: -360.315533014 Eh
Zero-point correction 0.084642 Eh
Thermal correction to Energy 0.093228 Eh
Thermal correction to Enthalpy 0.094172 Eh
Thermal correction to Gibbs Free Energy 0.050697 Eh
Sum of electronic and zero-point Energies -360.230891 Eh
Sum of electronic and thermal Energies -360.222305 Eh
Sum of electronic and thermal Enthalpies -360.221361 Eh
Sum of electronic and thermal Free Energies -360.264836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7359 0.8317 6.6986 8.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0781 -46.0057 -43.7430 -9.1920 -3.6143 -6.0725

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