GENERAL INFO

Title: Ethiprole_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352461
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: -2413.49599507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4973 -0.9644 -3.5238 4.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0373 -158.2461 -174.7095 -10.5376 -13.6478 9.0838

JOB |

Energies

Energy Value Units
SCF Done: -2413.49599507 Eh
Zero-point correction 0.212295 Eh
Thermal correction to Energy 0.235536 Eh
Thermal correction to Enthalpy 0.236481 Eh
Thermal correction to Gibbs Free Energy 0.155661 Eh
Sum of electronic and zero-point Energies -2413.283700 Eh
Sum of electronic and thermal Energies -2413.260459 Eh
Sum of electronic and thermal Enthalpies -2413.259515 Eh
Sum of electronic and thermal Free Energies -2413.340334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4973 -0.9644 -3.5238 4.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0373 -158.2461 -174.7095 -10.5376 -13.6478 9.0838

JOB |

Energies

Energy Value Units
SCF Done: -2413.49599507 Eh

Energy Value Units
HF -2413.4959951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4973 -0.9644 -3.5238 4.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0373 -158.2461 -174.7095 -10.5376 -13.6478 9.0838

JOB |

Energies

Energy Value Units
SCF Done: -2413.49599507 Eh

Energy Value Units
HF -2413.4959951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4973 -0.9644 -3.5238 4.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0373 -158.2461 -174.7095 -10.5376 -13.6478 9.0838

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2413.60603414 Eh

Energy Value Units
HF -2413.6060341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6474 -0.8194 -3.6246 4.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0487 -157.0822 -173.3141 -9.7546 -14.2349 8.5315

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