GENERAL INFO

Title: /S3H/S3H_sp ts_h3_1ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3360
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H7OS3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1616.82041076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1583 0.5897 -0.8442 9.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7019 -116.7400 -98.0644 -2.1841 1.6854 -9.1175

JOB |

Energies

Energy Value Units
SCF Done: -1616.82041076 Eh
Zero-point correction 0.133329 Eh
Thermal correction to Energy 0.145941 Eh
Thermal correction to Enthalpy 0.146885 Eh
Thermal correction to Gibbs Free Energy 0.091973 Eh
Sum of electronic and zero-point Energies -1616.687082 Eh
Sum of electronic and thermal Energies -1616.674470 Eh
Sum of electronic and thermal Enthalpies -1616.673526 Eh
Sum of electronic and thermal Free Energies -1616.728438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1583 0.5897 -0.8442 9.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7019 -116.7400 -98.0644 -2.1841 1.6854 -9.1175

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