GENERAL INFO

Title: Ethiprole_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352462
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: -2413.49628476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2691 -3.4584 -0.9031 4.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9566 -157.6356 -175.9381 -13.6114 -0.2152 -9.5172

JOB |

Energies

Energy Value Units
SCF Done: -2413.49628476 Eh
Zero-point correction 0.212144 Eh
Thermal correction to Energy 0.235444 Eh
Thermal correction to Enthalpy 0.236388 Eh
Thermal correction to Gibbs Free Energy 0.155322 Eh
Sum of electronic and zero-point Energies -2413.284141 Eh
Sum of electronic and thermal Energies -2413.260841 Eh
Sum of electronic and thermal Enthalpies -2413.259897 Eh
Sum of electronic and thermal Free Energies -2413.340963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2691 -3.4584 -0.9031 4.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9566 -157.6356 -175.9381 -13.6114 -0.2152 -9.5172

JOB |

Energies

Energy Value Units
SCF Done: -2413.49628476 Eh

Energy Value Units
HF -2413.4962848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2691 -3.4584 -0.9031 4.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9565 -157.6356 -175.9381 -13.6114 -0.2152 -9.5172

JOB |

Energies

Energy Value Units
SCF Done: -2413.49628476 Eh

Energy Value Units
HF -2413.4962848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2691 -3.4584 -0.9031 4.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9565 -157.6356 -175.9381 -13.6114 -0.2152 -9.5172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2413.60608652 Eh

Energy Value Units
HF -2413.6060865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4190 -3.5075 -1.0713 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9309 -156.9252 -174.1273 -13.9248 -1.1227 -9.1351

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