GENERAL INFO

Title: trifludimoxazin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286288
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: -1834.41853518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8670 2.2234 0.9375 6.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5222 -162.0259 -164.0494 2.4360 2.8425 3.7887

JOB |

Energies

Energy Value Units
SCF Done: -1834.41853518 Eh
Zero-point correction 0.263556 Eh
Thermal correction to Energy 0.288653 Eh
Thermal correction to Enthalpy 0.289597 Eh
Thermal correction to Gibbs Free Energy 0.205434 Eh
Sum of electronic and zero-point Energies -1834.154979 Eh
Sum of electronic and thermal Energies -1834.129882 Eh
Sum of electronic and thermal Enthalpies -1834.128938 Eh
Sum of electronic and thermal Free Energies -1834.213101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8670 2.2234 0.9375 6.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5222 -162.0259 -164.0494 2.4360 2.8425 3.7887

JOB |

Energies

Energy Value Units
SCF Done: -1834.41853518 Eh

Energy Value Units
HF -1834.4185352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8670 2.2234 0.9375 6.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5222 -162.0259 -164.0494 2.4360 2.8425 3.7887

JOB |

Energies

Energy Value Units
SCF Done: -1834.41853518 Eh

Energy Value Units
HF -1834.4185352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8670 2.2234 0.9375 6.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5222 -162.0259 -164.0494 2.4360 2.8425 3.7887

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.52397149 Eh

Energy Value Units
HF -1834.5239715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7593 2.0531 0.8624 6.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7647 -161.2797 -163.2570 2.7427 2.9560 3.8484

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