GENERAL INFO

Title: benthiavalicarb_CONF711_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399644
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: -1588.84531458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4039 2.6781 6.4636 10.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9903 -161.5354 -161.8407 -1.0639 -1.0183 -0.1041

JOB |

Energies

Energy Value Units
SCF Done: -1588.84531458 Eh
Zero-point correction 0.404693 Eh
Thermal correction to Energy 0.431799 Eh
Thermal correction to Enthalpy 0.432743 Eh
Thermal correction to Gibbs Free Energy 0.343777 Eh
Sum of electronic and zero-point Energies -1588.440621 Eh
Sum of electronic and thermal Energies -1588.413516 Eh
Sum of electronic and thermal Enthalpies -1588.412571 Eh
Sum of electronic and thermal Free Energies -1588.501538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4039 2.6781 6.4636 10.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9903 -161.5354 -161.8407 -1.0639 -1.0183 -0.1041

JOB |

Energies

Energy Value Units
SCF Done: -1588.84531458 Eh

Energy Value Units
HF -1588.8453146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4039 2.6781 6.4636 10.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9903 -161.5354 -161.8407 -1.0639 -1.0183 -0.1041

JOB |

Energies

Energy Value Units
SCF Done: -1588.84531458 Eh

Energy Value Units
HF -1588.8453146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4039 2.6781 6.4636 10.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9903 -161.5354 -161.8407 -1.0639 -1.0183 -0.1041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.93086644 Eh

Energy Value Units
HF -1588.9308664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3861 2.6698 6.3910 10.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7390 -161.2519 -161.2933 -0.6777 -1.5068 -0.1219

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