GENERAL INFO

Title: /Water/TS_water ch3nch33-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33445
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C11H19NO3S
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: 0 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: -1109.37547420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7324 0.6698 -6.8333 7.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0977 -102.9380 -127.5469 -5.8689 -4.8599 1.9353

JOB |

Energies

Energy Value Units
SCF Done: -1109.37547420 Eh
Zero-point correction 0.291076 Eh
Thermal correction to Energy 0.309754 Eh
Thermal correction to Enthalpy 0.310698 Eh
Thermal correction to Gibbs Free Energy 0.241680 Eh
Sum of electronic and zero-point Energies -1109.084398 Eh
Sum of electronic and thermal Energies -1109.065720 Eh
Sum of electronic and thermal Enthalpies -1109.064776 Eh
Sum of electronic and thermal Free Energies -1109.133794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7324 0.6698 -6.8333 7.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0977 -102.9380 -127.5469 -5.8689 -4.8599 1.9353

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