GENERAL INFO

Title: benthiavalicarb_CONF650_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399653
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O3S
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: -1588.84890551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8282 2.3998 6.3510 8.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2886 -162.6806 -168.4780 -5.2204 -2.8661 -5.2018

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Energies

Energy Value Units
SCF Done: -1588.84890551 Eh
Zero-point correction 0.405340 Eh
Thermal correction to Energy 0.432165 Eh
Thermal correction to Enthalpy 0.433109 Eh
Thermal correction to Gibbs Free Energy 0.345665 Eh
Sum of electronic and zero-point Energies -1588.443565 Eh
Sum of electronic and thermal Energies -1588.416741 Eh
Sum of electronic and thermal Enthalpies -1588.415797 Eh
Sum of electronic and thermal Free Energies -1588.503241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8282 2.3998 6.3510 8.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2885 -162.6806 -168.4780 -5.2204 -2.8661 -5.2018

JOB |

Energies

Energy Value Units
SCF Done: -1588.84890551 Eh

Energy Value Units
HF -1588.8489055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8282 2.3998 6.3510 8.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2886 -162.6806 -168.4780 -5.2204 -2.8661 -5.2018

JOB |

Energies

Energy Value Units
SCF Done: -1588.84890551 Eh

Energy Value Units
HF -1588.8489055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8282 2.3998 6.3510 8.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2886 -162.6806 -168.4780 -5.2204 -2.8661 -5.2018

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1588.93461140 Eh

Energy Value Units
HF -1588.9346114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7864 2.4208 6.2986 8.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2414 -162.3444 -167.8643 -4.8461 -3.2991 -5.0503

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