GENERAL INFO

Title: pyributicarb_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431950
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: -1357.65471312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5103 -4.0289 -0.8830 4.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1073 -152.6982 -136.8874 9.4742 -1.9561 5.8799

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Energies

Energy Value Units
SCF Done: -1357.65471312 Eh
Zero-point correction 0.369206 Eh
Thermal correction to Energy 0.392098 Eh
Thermal correction to Enthalpy 0.393042 Eh
Thermal correction to Gibbs Free Energy 0.314363 Eh
Sum of electronic and zero-point Energies -1357.285507 Eh
Sum of electronic and thermal Energies -1357.262615 Eh
Sum of electronic and thermal Enthalpies -1357.261671 Eh
Sum of electronic and thermal Free Energies -1357.340350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5103 -4.0289 -0.8830 4.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1073 -152.6982 -136.8874 9.4742 -1.9561 5.8799

JOB |

Energies

Energy Value Units
SCF Done: -1357.65471312 Eh

Energy Value Units
HF -1357.6547131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5103 -4.0289 -0.8830 4.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1073 -152.6982 -136.8874 9.4742 -1.9561 5.8799

JOB |

Energies

Energy Value Units
SCF Done: -1357.65471312 Eh

Energy Value Units
HF -1357.6547131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5103 -4.0289 -0.8830 4.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1073 -152.6982 -136.8874 9.4742 -1.9561 5.8799

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1357.72694119 Eh

Energy Value Units
HF -1357.7269412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6108 -4.0877 -0.8365 4.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5836 -152.3709 -136.9538 8.7881 -1.6931 5.6870

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