GENERAL INFO

Title: /Water/TS_water ch3OTf-sch2ch3_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32343
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8F3O3S2
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: -1479.12765535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4030 -3.9585 -12.9129 19.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0956 -99.3162 -180.4975 -7.8611 -53.7203 -10.7719

JOB |

Energies

Energy Value Units
SCF Done: -1479.12765535 Eh
Zero-point correction 0.130566 Eh
Thermal correction to Energy 0.145541 Eh
Thermal correction to Enthalpy 0.146486 Eh
Thermal correction to Gibbs Free Energy 0.084765 Eh
Sum of electronic and zero-point Energies -1478.997090 Eh
Sum of electronic and thermal Energies -1478.982114 Eh
Sum of electronic and thermal Enthalpies -1478.981170 Eh
Sum of electronic and thermal Free Energies -1479.042890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4030 -3.9585 -12.9129 19.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0956 -99.3162 -180.4975 -7.8611 -53.7203 -10.7719

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