GENERAL INFO

Title: s2-_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67037
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -398.435149932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0019 -11.5511 11.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5772 -27.5772 -41.4667 -0.0000 -0.0000 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -398.435149932 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.014896 Eh
Sum of electronic and zero-point Energies -398.435150 Eh
Sum of electronic and thermal Energies -398.433734 Eh
Sum of electronic and thermal Enthalpies -398.432789 Eh
Sum of electronic and thermal Free Energies -398.450046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0019 -11.5511 11.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5772 -27.5772 -41.4667 -0.0000 -0.0000 -0.0023

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