GENERAL INFO

Title: pyributicarb_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379716
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 -4.0028 -0.8993 4.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8590 -152.3846 -137.0321 -9.4855 1.7083 6.1376

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Energies

Energy Value Units
SCF Done: -1357.65463512 Eh
Zero-point correction 0.369169 Eh
Thermal correction to Energy 0.392077 Eh
Thermal correction to Enthalpy 0.393021 Eh
Thermal correction to Gibbs Free Energy 0.314388 Eh
Sum of electronic and zero-point Energies -1357.285466 Eh
Sum of electronic and thermal Energies -1357.262558 Eh
Sum of electronic and thermal Enthalpies -1357.261614 Eh
Sum of electronic and thermal Free Energies -1357.340247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 -4.0028 -0.8993 4.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8590 -152.3846 -137.0321 -9.4855 1.7083 6.1376

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463512 Eh

Energy Value Units
HF -1357.6546351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 -4.0028 -0.8993 4.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8590 -152.3846 -137.0321 -9.4855 1.7083 6.1376

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463512 Eh

Energy Value Units
HF -1357.6546351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 -4.0028 -0.8993 4.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8590 -152.3846 -137.0321 -9.4855 1.7083 6.1376

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1357.72689169 Eh

Energy Value Units
HF -1357.7268917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7099 -4.0622 -0.8547 4.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3422 -152.0643 -137.1006 -8.8034 1.4416 5.9347

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