GENERAL INFO

Title: /self_act_st/self_act_st_opt sing_MECP_s8
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3467
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 1

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: -3185.30829130 Eh
Zero-point correction 0.011532 Eh
Thermal correction to Energy 0.022332 Eh
Thermal correction to Enthalpy 0.023276 Eh
Thermal correction to Gibbs Free Energy -0.027704 Eh
Sum of electronic and zero-point Energies -3185.296760 Eh
Sum of electronic and thermal Energies -3185.285960 Eh
Sum of electronic and thermal Enthalpies -3185.285015 Eh
Sum of electronic and thermal Free Energies -3185.335995 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 0.3193 0.0410 0.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5121 -106.1909 -104.3251 -0.1283 -0.7338 -0.0225

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