GENERAL INFO

Title: /Water/TS_water ch3sch2ch3-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33435
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C10H15O3S2
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

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: -1412.43834925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6309 12.8685 -10.1463 19.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4150 -126.3930 -134.4726 34.8944 -18.0175 -4.8669

JOB |

Energies

Energy Value Units
SCF Done: -1412.43834925 Eh
Zero-point correction 0.234073 Eh
Thermal correction to Energy 0.252046 Eh
Thermal correction to Enthalpy 0.252990 Eh
Thermal correction to Gibbs Free Energy 0.183063 Eh
Sum of electronic and zero-point Energies -1412.204277 Eh
Sum of electronic and thermal Energies -1412.186304 Eh
Sum of electronic and thermal Enthalpies -1412.185359 Eh
Sum of electronic and thermal Free Energies -1412.255287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6309 12.8685 -10.1463 19.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4150 -126.3930 -134.4726 34.8944 -18.0175 -4.8669

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