GENERAL INFO

Title: Ethiprole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352463
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2F3N4OS
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: -2413.49628481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2703 -3.4550 -0.9055 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9449 -157.6408 -175.9333 -13.5976 -0.2194 -9.5177

JOB |

Energies

Energy Value Units
SCF Done: -2413.49628481 Eh
Zero-point correction 0.212140 Eh
Thermal correction to Energy 0.235439 Eh
Thermal correction to Enthalpy 0.236383 Eh
Thermal correction to Gibbs Free Energy 0.155319 Eh
Sum of electronic and zero-point Energies -2413.284145 Eh
Sum of electronic and thermal Energies -2413.260846 Eh
Sum of electronic and thermal Enthalpies -2413.259901 Eh
Sum of electronic and thermal Free Energies -2413.340966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2703 -3.4550 -0.9055 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9449 -157.6408 -175.9333 -13.5976 -0.2194 -9.5177

JOB |

Energies

Energy Value Units
SCF Done: -2413.49628481 Eh

Energy Value Units
HF -2413.4962848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2703 -3.4550 -0.9055 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9449 -157.6408 -175.9333 -13.5976 -0.2194 -9.5177

JOB |

Energies

Energy Value Units
SCF Done: -2413.49628481 Eh

Energy Value Units
HF -2413.4962848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2703 -3.4550 -0.9055 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9449 -157.6408 -175.9333 -13.5976 -0.2194 -9.5177

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2413.60608584 Eh

Energy Value Units
HF -2413.6060858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4201 -3.5043 -1.0735 4.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9195 -156.9303 -174.1231 -13.9117 -1.1263 -9.1349

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