GENERAL INFO

Title: benthiavalicarb_CONF698_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399646
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: -1588.84725372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3729 1.5410 9.8162 10.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9764 -157.1097 -166.6843 -2.8816 -18.8958 -7.4449

JOB |

Energies

Energy Value Units
SCF Done: -1588.84725372 Eh
Zero-point correction 0.405587 Eh
Thermal correction to Energy 0.432201 Eh
Thermal correction to Enthalpy 0.433145 Eh
Thermal correction to Gibbs Free Energy 0.347689 Eh
Sum of electronic and zero-point Energies -1588.441667 Eh
Sum of electronic and thermal Energies -1588.415053 Eh
Sum of electronic and thermal Enthalpies -1588.414108 Eh
Sum of electronic and thermal Free Energies -1588.499564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3729 1.5410 9.8162 10.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9764 -157.1097 -166.6843 -2.8816 -18.8958 -7.4449

JOB |

Energies

Energy Value Units
SCF Done: -1588.84725372 Eh

Energy Value Units
HF -1588.8472537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3729 1.5410 9.8162 10.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9764 -157.1097 -166.6843 -2.8816 -18.8958 -7.4449

JOB |

Energies

Energy Value Units
SCF Done: -1588.84725372 Eh

Energy Value Units
HF -1588.8472537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3729 1.5410 9.8162 10.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9764 -157.1097 -166.6843 -2.8816 -18.8958 -7.4449

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.93231739 Eh

Energy Value Units
HF -1588.9323174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3106 1.5954 9.8466 10.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0318 -156.6159 -166.2192 -2.8698 -18.7861 -7.2542

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