GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32637
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11OS
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -632.666553897

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5655 0.6565 -1.0945 9.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8890 -54.6739 -53.2068 5.9615 -4.9656 -0.4003

JOB |

Energies

Energy Value Units
SCF Done: -632.666553897
Zero-point correction 0.145006 Eh
Thermal correction to Energy 0.155921 Eh
Thermal correction to Enthalpy 0.156866 Eh
Thermal correction to Gibbs Free Energy 0.103617 Eh
Sum of electronic and zero-point Energies -632.521548 Eh
Sum of electronic and thermal Energies -632.510632 Eh
Sum of electronic and thermal Enthalpies -632.509688 Eh
Sum of electronic and thermal Free Energies -632.562936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5655 0.6565 -1.0945 9.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8890 -54.6739 -53.2068 5.9615 -4.9656 -0.4003

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