GENERAL INFO

Title: trifludimoxazin_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365209
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: -1834.39680292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5826 1.8573 -0.2335 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4217 -160.9328 -164.8765 0.9707 -1.6458 -1.8967

JOB |

Energies

Energy Value Units
SCF Done: -1834.39680292 Eh
Zero-point correction 0.264555 Eh
Thermal correction to Energy 0.289520 Eh
Thermal correction to Enthalpy 0.290464 Eh
Thermal correction to Gibbs Free Energy 0.205976 Eh
Sum of electronic and zero-point Energies -1834.132248 Eh
Sum of electronic and thermal Energies -1834.107283 Eh
Sum of electronic and thermal Enthalpies -1834.106339 Eh
Sum of electronic and thermal Free Energies -1834.190827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5826 1.8573 -0.2335 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4217 -160.9328 -164.8765 0.9707 -1.6458 -1.8967

JOB |

Energies

Energy Value Units
SCF Done: -1834.39680292 Eh

Energy Value Units
HF -1834.3968029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5826 1.8573 -0.2335 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4217 -160.9328 -164.8765 0.9707 -1.6458 -1.8967

JOB |

Energies

Energy Value Units
SCF Done: -1834.39680292 Eh

Energy Value Units
HF -1834.3968029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5826 1.8573 -0.2335 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4217 -160.9328 -164.8765 0.9707 -1.6458 -1.8967

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.50421278 Eh

Energy Value Units
HF -1834.5042128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4467 1.6886 -0.1783 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5131 -160.2940 -164.2109 1.2346 -1.7382 -1.9238

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