GENERAL INFO

Title: Ethiprole_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352464
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: -2413.49741149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 0.9539 -3.0942 4.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7697 -154.0151 -178.7886 -10.4811 10.6653 -4.3221

JOB |

Energies

Energy Value Units
SCF Done: -2413.49741149 Eh
Zero-point correction 0.212273 Eh
Thermal correction to Energy 0.235508 Eh
Thermal correction to Enthalpy 0.236452 Eh
Thermal correction to Gibbs Free Energy 0.155433 Eh
Sum of electronic and zero-point Energies -2413.285139 Eh
Sum of electronic and thermal Energies -2413.261904 Eh
Sum of electronic and thermal Enthalpies -2413.260960 Eh
Sum of electronic and thermal Free Energies -2413.341978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 0.9539 -3.0942 4.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7698 -154.0151 -178.7886 -10.4811 10.6653 -4.3221

JOB |

Energies

Energy Value Units
SCF Done: -2413.49741149 Eh

Energy Value Units
HF -2413.4974115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 0.9539 -3.0942 4.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7697 -154.0151 -178.7886 -10.4811 10.6653 -4.3221

JOB |

Energies

Energy Value Units
SCF Done: -2413.49741149 Eh

Energy Value Units
HF -2413.4974115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 0.9539 -3.0942 4.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7697 -154.0151 -178.7886 -10.4811 10.6653 -4.3221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2413.60712710 Eh

Energy Value Units
HF -2413.6071271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5594 0.8822 -3.2496 4.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7399 -153.2413 -177.0821 -10.0288 11.5622 -3.9824

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