GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32634
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13OS
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: -671.992541317

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6578 0.9049 -0.8539 9.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7962 -62.3008 -59.9439 4.9362 -5.1264 -0.3123

JOB |

Energies

Energy Value Units
SCF Done: -671.992541317
Zero-point correction 0.173886 Eh
Thermal correction to Energy 0.185805 Eh
Thermal correction to Enthalpy 0.186750 Eh
Thermal correction to Gibbs Free Energy 0.130731 Eh
Sum of electronic and zero-point Energies -671.818656 Eh
Sum of electronic and thermal Energies -671.806736 Eh
Sum of electronic and thermal Enthalpies -671.805792 Eh
Sum of electronic and thermal Free Energies -671.861810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6578 0.9049 -0.8539 9.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7962 -62.3008 -59.9439 4.9362 -5.1264 -0.3123

Report data Creative Commons License
This HTML file Creative Commons License