GENERAL INFO

Title: TX-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68825
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8OS
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -973.652788535 Eh
Zero-point correction 0.167820 Eh
Thermal correction to Energy 0.179067 Eh
Thermal correction to Enthalpy 0.180011 Eh
Thermal correction to Gibbs Free Energy 0.129071 Eh
Sum of electronic and zero-point Energies -973.484968 Eh
Sum of electronic and thermal Energies -973.473722 Eh
Sum of electronic and thermal Enthalpies -973.472777 Eh
Sum of electronic and thermal Free Energies -973.523718 Eh

Spin

S^2

S**2 before annihilation = 2.0077

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2242 -5.4832 0.0798 6.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3695 -111.1061 -96.6460 52.0980 -0.4098 0.1381

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