GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32494
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11OS
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: -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: -632.664996506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7808 2.9806 2.1821 6.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2193 -50.8066 -51.1366 -3.1583 -3.1454 1.4412

JOB |

Energies

Energy Value Units
SCF Done: -632.664996506 Eh
Zero-point correction 0.143244 Eh
Thermal correction to Energy 0.154001 Eh
Thermal correction to Enthalpy 0.154945 Eh
Thermal correction to Gibbs Free Energy 0.103387 Eh
Sum of electronic and zero-point Energies -632.521752 Eh
Sum of electronic and thermal Energies -632.510996 Eh
Sum of electronic and thermal Enthalpies -632.510052 Eh
Sum of electronic and thermal Free Energies -632.561610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7808 2.9806 2.1821 6.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2193 -50.8066 -51.1366 -3.1583 -3.1454 1.4412

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