GENERAL INFO

Title: Ta_Sulfido_B_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1099
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C27H38S2Ta2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1962.55216573 Eh

Spin

S^2

S**2 before annihilation = 2.0296

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3035 0.0399 -0.4702 1.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5589 -231.5485 -232.7028 9.6771 0.4173 -0.7635

JOB |

Energies

Energy Value Units
SCF Done: -1962.55216573 Eh
Zero-point correction 0.577527 Eh
Thermal correction to Energy 0.616716 Eh
Thermal correction to Enthalpy 0.617660 Eh
Thermal correction to Gibbs Free Energy 0.504413 Eh
Sum of electronic and zero-point Energies -1961.974639 Eh
Sum of electronic and thermal Energies -1961.935449 Eh
Sum of electronic and thermal Enthalpies -1961.934505 Eh
Sum of electronic and thermal Free Energies -1962.047753 Eh

Spin

S^2

S**2 before annihilation = 2.0296

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3036 0.0399 -0.4702 1.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5589 -231.5485 -232.7028 9.6771 0.4173 -0.7635

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