GENERAL INFO

Title: opt_²cyc-II
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97526
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C12H15O2S
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 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: -1014.35821029 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 3.8685 -4.5599 6.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5103 -99.2970 -100.3736 -2.2630 0.1277 6.0671

JOB |

Energies

Energy Value Units
SCF Done: -1014.35821029 Eh
Zero-point correction 0.246021 Eh
Thermal correction to Energy 0.260041 Eh
Thermal correction to Enthalpy 0.260985 Eh
Thermal correction to Gibbs Free Energy 0.203306 Eh
Sum of electronic and zero-point Energies -1014.112189 Eh
Sum of electronic and thermal Energies -1014.098169 Eh
Sum of electronic and thermal Enthalpies -1014.097225 Eh
Sum of electronic and thermal Free Energies -1014.154904 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 3.8685 -4.5599 6.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5102 -99.2970 -100.3736 -2.2630 0.1277 6.0671

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