GENERAL INFO

Title: TX
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68826
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8OS
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -973.752178767 Eh
Zero-point correction 0.171450 Eh
Thermal correction to Energy 0.182308 Eh
Thermal correction to Enthalpy 0.183252 Eh
Thermal correction to Gibbs Free Energy 0.134108 Eh
Sum of electronic and zero-point Energies -973.580729 Eh
Sum of electronic and thermal Energies -973.569871 Eh
Sum of electronic and thermal Enthalpies -973.568926 Eh
Sum of electronic and thermal Free Energies -973.618071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8458 -3.1392 0.0463 3.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8630 -100.5035 -96.8672 35.2967 -0.2062 0.0818

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