GENERAL INFO

Title: trifludimoxazin_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286286
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: -1834.41852397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8086 2.2966 -1.0890 6.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7257 -162.7179 -162.8523 2.2959 -3.2017 -4.2402

JOB |

Energies

Energy Value Units
SCF Done: -1834.41852397 Eh
Zero-point correction 0.263386 Eh
Thermal correction to Energy 0.287654 Eh
Thermal correction to Enthalpy 0.288598 Eh
Thermal correction to Gibbs Free Energy 0.206397 Eh
Sum of electronic and zero-point Energies -1834.155138 Eh
Sum of electronic and thermal Energies -1834.130870 Eh
Sum of electronic and thermal Enthalpies -1834.129926 Eh
Sum of electronic and thermal Free Energies -1834.212127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8086 2.2966 -1.0890 6.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7257 -162.7179 -162.8523 2.2959 -3.2018 -4.2402

JOB |

Energies

Energy Value Units
SCF Done: -1834.41852397 Eh

Energy Value Units
HF -1834.418524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8086 2.2966 -1.0890 6.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7257 -162.7179 -162.8523 2.2959 -3.2017 -4.2402

JOB |

Energies

Energy Value Units
SCF Done: -1834.41852397 Eh

Energy Value Units
HF -1834.418524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8086 2.2966 -1.0890 6.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7257 -162.7179 -162.8523 2.2959 -3.2017 -4.2402

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.52396018 Eh

Energy Value Units
HF -1834.5239602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7042 2.1319 -1.0042 6.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9811 -161.9978 -162.0393 2.6124 -3.3263 -4.2937

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