GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s2_radical
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3409
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S2
Calculation type: Geometry optimization Minimum
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 D*H NOp 8

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: -796.314857855 Eh

Spin

S^2

S**2 before annihilation = 2.0063

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7172 -25.7172 -24.6372 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -796.314857855 Eh
Zero-point correction 0.001687 Eh
Thermal correction to Energy 0.004145 Eh
Thermal correction to Enthalpy 0.005089 Eh
Thermal correction to Gibbs Free Energy -0.020802 Eh
Sum of electronic and zero-point Energies -796.313171 Eh
Sum of electronic and thermal Energies -796.310713 Eh
Sum of electronic and thermal Enthalpies -796.309769 Eh
Sum of electronic and thermal Free Energies -796.335660 Eh

Spin

S^2

S**2 before annihilation = 2.0063

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7172 -25.7172 -24.6372 0.0000 0.0000 0.0000

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