GENERAL INFO

Title: opt_²pent-II_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97516
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H15O2S
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: -976.263874508 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 5.5576 3.2805 6.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7572 -98.6716 -92.6275 -8.3131 -1.5141 -5.9496

JOB |

Energies

Energy Value Units
SCF Done: -976.263874508 Eh
Zero-point correction 0.236527 Eh
Thermal correction to Energy 0.251411 Eh
Thermal correction to Enthalpy 0.252355 Eh
Thermal correction to Gibbs Free Energy 0.193260 Eh
Sum of electronic and zero-point Energies -976.027347 Eh
Sum of electronic and thermal Energies -976.012463 Eh
Sum of electronic and thermal Enthalpies -976.011519 Eh
Sum of electronic and thermal Free Energies -976.070615 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 5.5576 3.2805 6.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7572 -98.6716 -92.6275 -8.3131 -1.5141 -5.9496

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