GENERAL INFO

Title: /self_act_st/self_act_st_opt tri_MECP_s8
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3466
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S8
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -3185.30835813 Eh
Zero-point correction 0.010885 Eh
Thermal correction to Energy 0.021333 Eh
Thermal correction to Enthalpy 0.022277 Eh
Thermal correction to Gibbs Free Energy -0.031559 Eh
Sum of electronic and zero-point Energies -3185.297473 Eh
Sum of electronic and thermal Energies -3185.287025 Eh
Sum of electronic and thermal Enthalpies -3185.286081 Eh
Sum of electronic and thermal Free Energies -3185.339917 Eh

Spin

S^2

S**2 before annihilation = 2.0075

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 0.6962 -0.0190 0.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0146 -106.1057 -105.6053 0.0029 -2.1341 0.0037

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