GENERAL INFO

Title: /Water/TS_water ch3f-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33439
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10FO3S
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1034.87437420 Eh
Zero-point correction 0.169171 Eh
Thermal correction to Energy 0.183053 Eh
Thermal correction to Enthalpy 0.183998 Eh
Thermal correction to Gibbs Free Energy 0.126003 Eh
Sum of electronic and zero-point Energies -1034.705203 Eh
Sum of electronic and thermal Energies -1034.691321 Eh
Sum of electronic and thermal Enthalpies -1034.690377 Eh
Sum of electronic and thermal Free Energies -1034.748371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7867 -1.1440 -5.4083 13.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1867 -95.5761 -140.5037 -9.5970 -4.2974 16.4752

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