GENERAL INFO

Title: opt_²cyc-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97524
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C12H15O2S
Calculation type: Geometry optimization TS
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 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1014.94801965 Eh
Zero-point correction 0.245571 Eh
Thermal correction to Energy 0.259529 Eh
Thermal correction to Enthalpy 0.260473 Eh
Thermal correction to Gibbs Free Energy 0.201305 Eh
Sum of electronic and zero-point Energies -1014.702449 Eh
Sum of electronic and thermal Energies -1014.688491 Eh
Sum of electronic and thermal Enthalpies -1014.687547 Eh
Sum of electronic and thermal Free Energies -1014.746715 Eh

Spin

S^2

S**2 before annihilation = 0.7658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1744 -6.3438 -4.2166 7.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3312 -107.3442 -98.8272 -4.7659 -0.2643 -7.1814

Report data Creative Commons License
This HTML file Creative Commons License