GENERAL INFO

Title: benthiavalicarb_CONF695_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399647
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1588.84531455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4045 2.6758 6.4647 10.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9923 -161.5354 -161.8390 -1.0619 -1.0215 -0.1057

JOB |

Energies

Energy Value Units
SCF Done: -1588.84531455 Eh
Zero-point correction 0.404692 Eh
Thermal correction to Energy 0.431799 Eh
Thermal correction to Enthalpy 0.432743 Eh
Thermal correction to Gibbs Free Energy 0.343753 Eh
Sum of electronic and zero-point Energies -1588.440623 Eh
Sum of electronic and thermal Energies -1588.413515 Eh
Sum of electronic and thermal Enthalpies -1588.412571 Eh
Sum of electronic and thermal Free Energies -1588.501562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4045 2.6758 6.4647 10.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9923 -161.5354 -161.8390 -1.0619 -1.0215 -0.1057

JOB |

Energies

Energy Value Units
SCF Done: -1588.84531455 Eh

Energy Value Units
HF -1588.8453145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4045 2.6758 6.4647 10.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9923 -161.5354 -161.8390 -1.0619 -1.0215 -0.1057

JOB |

Energies

Energy Value Units
SCF Done: -1588.84531455 Eh

Energy Value Units
HF -1588.8453145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4045 2.6758 6.4647 10.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9923 -161.5354 -161.8390 -1.0619 -1.0215 -0.1057

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.93086684 Eh

Energy Value Units
HF -1588.9308668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3867 2.6675 6.3921 10.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7411 -161.2519 -161.2916 -0.6757 -1.5101 -0.1234

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