GENERAL INFO

Title: /self_act_st/self_act_st_opt ts1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3465
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S8
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -3185.30309952 Eh

Spin

S^2

S**2 before annihilation = 2.1176

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9363 -0.3160 -0.3855 1.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8593 -103.0879 -105.1983 -1.4911 -0.6664 -0.4360

JOB |

Energies

Energy Value Units
SCF Done: -3185.30309952 Eh
Zero-point correction 0.010922 Eh
Thermal correction to Energy 0.022190 Eh
Thermal correction to Enthalpy 0.023134 Eh
Thermal correction to Gibbs Free Energy -0.030894 Eh
Sum of electronic and zero-point Energies -3185.292177 Eh
Sum of electronic and thermal Energies -3185.280910 Eh
Sum of electronic and thermal Enthalpies -3185.279966 Eh
Sum of electronic and thermal Free Energies -3185.333993 Eh

Spin

S^2

S**2 before annihilation = 2.1176

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9363 -0.3160 -0.3855 1.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8593 -103.0879 -105.1983 -1.4911 -0.6664 -0.4360

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