GENERAL INFO

Title: trifludimoxazin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286287
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: -1834.41878984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8531 1.8250 -1.9964 6.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9704 -159.0492 -166.2550 5.5561 3.9080 -1.2425

JOB |

Energies

Energy Value Units
SCF Done: -1834.41878984 Eh
Zero-point correction 0.263574 Eh
Thermal correction to Energy 0.288665 Eh
Thermal correction to Enthalpy 0.289609 Eh
Thermal correction to Gibbs Free Energy 0.204872 Eh
Sum of electronic and zero-point Energies -1834.155216 Eh
Sum of electronic and thermal Energies -1834.130125 Eh
Sum of electronic and thermal Enthalpies -1834.129181 Eh
Sum of electronic and thermal Free Energies -1834.213918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8531 1.8250 -1.9964 6.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9704 -159.0492 -166.2550 5.5561 3.9080 -1.2425

JOB |

Energies

Energy Value Units
SCF Done: -1834.41878984 Eh

Energy Value Units
HF -1834.4187898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8531 1.8250 -1.9964 6.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9704 -159.0492 -166.2550 5.5561 3.9080 -1.2425

JOB |

Energies

Energy Value Units
SCF Done: -1834.41878984 Eh

Energy Value Units
HF -1834.4187898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8531 1.8250 -1.9964 6.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9704 -159.0492 -166.2550 5.5561 3.9080 -1.2425

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.52425866 Eh

Energy Value Units
HF -1834.5242587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7513 1.6498 -1.9461 6.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2191 -158.2179 -165.5233 5.8784 3.8104 -1.2492

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