GENERAL INFO

Title: trifludimoxazin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286299
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

JOB |

Energies

Energy Value Units
SCF Done: -1834.39747081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5819 1.7411 -0.4440 4.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3865 -160.2848 -164.8329 1.4536 3.7097 3.1333

JOB |

Energies

Energy Value Units
SCF Done: -1834.39747081 Eh
Zero-point correction 0.264681 Eh
Thermal correction to Energy 0.289573 Eh
Thermal correction to Enthalpy 0.290517 Eh
Thermal correction to Gibbs Free Energy 0.207246 Eh
Sum of electronic and zero-point Energies -1834.132790 Eh
Sum of electronic and thermal Energies -1834.107898 Eh
Sum of electronic and thermal Enthalpies -1834.106953 Eh
Sum of electronic and thermal Free Energies -1834.190224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5819 1.7411 -0.4440 4.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3865 -160.2848 -164.8329 1.4536 3.7097 3.1333

JOB |

Energies

Energy Value Units
SCF Done: -1834.39747081 Eh

Energy Value Units
HF -1834.3974708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5819 1.7411 -0.4440 4.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3865 -160.2848 -164.8329 1.4536 3.7097 3.1333

JOB |

Energies

Energy Value Units
SCF Done: -1834.39747081 Eh

Energy Value Units
HF -1834.3974708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5819 1.7411 -0.4440 4.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3865 -160.2848 -164.8329 1.4536 3.7097 3.1333

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.50488648 Eh

Energy Value Units
HF -1834.5048865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4466 1.5726 -0.4385 3.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5023 -159.6260 -164.1756 1.7171 3.5647 3.1882

Report data Creative Commons License
This HTML file Creative Commons License