GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33264
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7OS
Calculation type: Geometry optimization TS
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -553.962712917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4826 1.1677 1.7704 4.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1480 -41.2366 -39.1010 -11.8637 6.2123 -0.2465

JOB |

Energies

Energy Value Units
SCF Done: -553.962712917 Eh
Zero-point correction 0.085117 Eh
Thermal correction to Energy 0.092689 Eh
Thermal correction to Enthalpy 0.093633 Eh
Thermal correction to Gibbs Free Energy 0.053250 Eh
Sum of electronic and zero-point Energies -553.877596 Eh
Sum of electronic and thermal Energies -553.870024 Eh
Sum of electronic and thermal Enthalpies -553.869080 Eh
Sum of electronic and thermal Free Energies -553.909463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4826 1.1677 1.7704 4.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1480 -41.2366 -39.1010 -11.8637 6.2123 -0.2465

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