GENERAL INFO

Title: fluthiacet-methyl_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365384
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClFN3O3S2
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: -2327.37952005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3245 0.1058 2.1661 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8315 -169.5246 -171.5061 -13.2907 10.2052 2.4059

JOB |

Energies

Energy Value Units
SCF Done: -2327.37952005 Eh
Zero-point correction 0.292404 Eh
Thermal correction to Energy 0.316335 Eh
Thermal correction to Enthalpy 0.317279 Eh
Thermal correction to Gibbs Free Energy 0.235827 Eh
Sum of electronic and zero-point Energies -2327.087116 Eh
Sum of electronic and thermal Energies -2327.063185 Eh
Sum of electronic and thermal Enthalpies -2327.062241 Eh
Sum of electronic and thermal Free Energies -2327.143693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3245 0.1058 2.1661 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8315 -169.5246 -171.5061 -13.2907 10.2052 2.4059

JOB |

Energies

Energy Value Units
SCF Done: -2327.37952005 Eh

Energy Value Units
HF -2327.37952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3245 0.1058 2.1661 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8315 -169.5246 -171.5061 -13.2907 10.2052 2.4059

JOB |

Energies

Energy Value Units
SCF Done: -2327.37952005 Eh

Energy Value Units
HF -2327.37952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3245 0.1058 2.1661 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8315 -169.5246 -171.5061 -13.2907 10.2052 2.4059

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2327.47307431 Eh

Energy Value Units
HF -2327.4730743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2558 0.0170 2.1613 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1489 -168.5544 -170.6520 -13.4214 9.7470 2.5735

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