GENERAL INFO

Title: pyributicarb_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431947
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: -1357.65577158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9170 3.8898 0.7330 4.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8736 -158.4165 -141.6756 8.6562 -0.4577 -5.7868

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Energies

Energy Value Units
SCF Done: -1357.65577158 Eh
Zero-point correction 0.369611 Eh
Thermal correction to Energy 0.392228 Eh
Thermal correction to Enthalpy 0.393172 Eh
Thermal correction to Gibbs Free Energy 0.316981 Eh
Sum of electronic and zero-point Energies -1357.286161 Eh
Sum of electronic and thermal Energies -1357.263543 Eh
Sum of electronic and thermal Enthalpies -1357.262599 Eh
Sum of electronic and thermal Free Energies -1357.338790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9170 3.8898 0.7330 4.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8736 -158.4165 -141.6756 8.6562 -0.4577 -5.7868

JOB |

Energies

Energy Value Units
SCF Done: -1357.65577158 Eh

Energy Value Units
HF -1357.6557716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9170 3.8898 0.7330 4.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8736 -158.4165 -141.6756 8.6562 -0.4577 -5.7868

JOB |

Energies

Energy Value Units
SCF Done: -1357.65577158 Eh

Energy Value Units
HF -1357.6557716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9170 3.8898 0.7330 4.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8736 -158.4165 -141.6756 8.6562 -0.4577 -5.7868

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.72794615 Eh

Energy Value Units
HF -1357.7279462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9319 3.9722 0.7577 4.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3613 -157.5947 -141.5942 8.2019 -0.6146 -5.6847

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