GENERAL INFO

Title: trifludimoxazin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365203
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H11F3N4O4S
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: -1834.41849216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9753 2.1981 -0.7797 6.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0901 -164.6595 -162.4047 3.3718 -2.4862 -3.9744

JOB |

Energies

Energy Value Units
SCF Done: -1834.41849216 Eh
Zero-point correction 0.263573 Eh
Thermal correction to Energy 0.288621 Eh
Thermal correction to Enthalpy 0.289565 Eh
Thermal correction to Gibbs Free Energy 0.206157 Eh
Sum of electronic and zero-point Energies -1834.154919 Eh
Sum of electronic and thermal Energies -1834.129871 Eh
Sum of electronic and thermal Enthalpies -1834.128927 Eh
Sum of electronic and thermal Free Energies -1834.212335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9753 2.1981 -0.7797 6.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0901 -164.6596 -162.4047 3.3718 -2.4862 -3.9744

JOB |

Energies

Energy Value Units
SCF Done: -1834.41849216 Eh

Energy Value Units
HF -1834.4184922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9753 2.1981 -0.7797 6.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0901 -164.6595 -162.4047 3.3718 -2.4862 -3.9744

JOB |

Energies

Energy Value Units
SCF Done: -1834.41849216 Eh

Energy Value Units
HF -1834.4184922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9753 2.1981 -0.7797 6.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0901 -164.6595 -162.4047 3.3718 -2.4862 -3.9744

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.52399388 Eh

Energy Value Units
HF -1834.5239939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8575 2.0299 -0.7059 6.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3634 -163.9794 -161.5724 3.6667 -2.5769 -4.0364

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