GENERAL INFO

Title: trifludimoxazin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365211
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: -1834.39680363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5907 1.8639 0.1616 4.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4474 -160.6853 -165.0791 1.0685 1.5946 1.6711

JOB |

Energies

Energy Value Units
SCF Done: -1834.39680363 Eh
Zero-point correction 0.264572 Eh
Thermal correction to Energy 0.289523 Eh
Thermal correction to Enthalpy 0.290467 Eh
Thermal correction to Gibbs Free Energy 0.206527 Eh
Sum of electronic and zero-point Energies -1834.132231 Eh
Sum of electronic and thermal Energies -1834.107281 Eh
Sum of electronic and thermal Enthalpies -1834.106337 Eh
Sum of electronic and thermal Free Energies -1834.190277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5907 1.8639 0.1616 4.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4473 -160.6853 -165.0791 1.0685 1.5946 1.6711

JOB |

Energies

Energy Value Units
SCF Done: -1834.39680363 Eh

Energy Value Units
HF -1834.3968036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5907 1.8639 0.1616 4.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4473 -160.6853 -165.0791 1.0685 1.5946 1.6711

JOB |

Energies

Energy Value Units
SCF Done: -1834.39680363 Eh

Energy Value Units
HF -1834.3968036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5907 1.8639 0.1616 4.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4473 -160.6853 -165.0791 1.0685 1.5946 1.6711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.50421518 Eh

Energy Value Units
HF -1834.5042152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4539 1.6935 0.1134 3.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5415 -160.0405 -164.4218 1.3329 1.6783 1.6946

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