GENERAL INFO

Title: fluthiacet-methyl_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365383
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: -2327.38000152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2561 -1.1953 1.3017 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4114 -178.3778 -171.2304 7.1253 -21.1871 -1.4802

JOB |

Energies

Energy Value Units
SCF Done: -2327.38000152 Eh
Zero-point correction 0.292346 Eh
Thermal correction to Energy 0.316290 Eh
Thermal correction to Enthalpy 0.317234 Eh
Thermal correction to Gibbs Free Energy 0.235341 Eh
Sum of electronic and zero-point Energies -2327.087655 Eh
Sum of electronic and thermal Energies -2327.063712 Eh
Sum of electronic and thermal Enthalpies -2327.062767 Eh
Sum of electronic and thermal Free Energies -2327.144660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2561 -1.1953 1.3017 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4114 -178.3778 -171.2304 7.1253 -21.1871 -1.4802

JOB |

Energies

Energy Value Units
SCF Done: -2327.38000152 Eh

Energy Value Units
HF -2327.3800015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2561 -1.1953 1.3017 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4114 -178.3778 -171.2304 7.1253 -21.1871 -1.4802

JOB |

Energies

Energy Value Units
SCF Done: -2327.38000152 Eh

Energy Value Units
HF -2327.3800015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2561 -1.1953 1.3017 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4114 -178.3778 -171.2304 7.1253 -21.1871 -1.4802

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2327.47330744 Eh

Energy Value Units
HF -2327.4733074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2408 -1.3307 1.2424 4.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6314 -177.5490 -170.4421 6.9683 -20.8129 -1.4955

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