GENERAL INFO

Title: fluthiacet-methyl_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365375
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClFN3O3S2
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: -2327.40244309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6524 0.4691 7.2788 11.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7141 -162.3202 -175.6738 8.7959 -9.9558 16.2879

JOB |

Energies

Energy Value Units
SCF Done: -2327.40244308 Eh
Zero-point correction 0.292384 Eh
Thermal correction to Energy 0.316269 Eh
Thermal correction to Enthalpy 0.317213 Eh
Thermal correction to Gibbs Free Energy 0.235878 Eh
Sum of electronic and zero-point Energies -2327.110059 Eh
Sum of electronic and thermal Energies -2327.086174 Eh
Sum of electronic and thermal Enthalpies -2327.085230 Eh
Sum of electronic and thermal Free Energies -2327.166565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6524 0.4691 7.2788 11.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7141 -162.3202 -175.6738 8.7959 -9.9558 16.2879

JOB |

Energies

Energy Value Units
SCF Done: -2327.40244309 Eh

Energy Value Units
HF -2327.4024431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6524 0.4691 7.2788 11.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7141 -162.3202 -175.6738 8.7959 -9.9558 16.2879

JOB |

Energies

Energy Value Units
SCF Done: -2327.40244309 Eh

Energy Value Units
HF -2327.4024431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6524 0.4691 7.2788 11.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7141 -162.3202 -175.6738 8.7959 -9.9558 16.2879

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2327.49457358 Eh

Energy Value Units
HF -2327.4945736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6230 0.3375 7.2777 11.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0442 -161.6389 -174.6931 8.9241 -9.8992 16.3864

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