GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32742
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10O3S
Calculation type: Geometry optimization Minimum
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: -934.863799338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6144 -2.0802 5.5425 9.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3743 -82.7029 -81.2293 -12.2276 9.8099 6.2277

JOB |

Energies

Energy Value Units
SCF Done: -934.863799338 Eh
Zero-point correction 0.170085 Eh
Thermal correction to Energy 0.182217 Eh
Thermal correction to Enthalpy 0.183161 Eh
Thermal correction to Gibbs Free Energy 0.130606 Eh
Sum of electronic and zero-point Energies -934.693715 Eh
Sum of electronic and thermal Energies -934.681582 Eh
Sum of electronic and thermal Enthalpies -934.680638 Eh
Sum of electronic and thermal Free Energies -934.733193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6144 -2.0802 5.5425 9.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3743 -82.7029 -81.2293 -12.2276 9.8099 6.2277

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