GENERAL INFO

Title: fluthiacet-methyl_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365385
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: -2327.38022437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2173 0.0415 1.8957 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4808 -167.7357 -172.7581 -13.6025 10.3803 4.1934

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Energies

Energy Value Units
SCF Done: -2327.38022437 Eh
Zero-point correction 0.292456 Eh
Thermal correction to Energy 0.316362 Eh
Thermal correction to Enthalpy 0.317306 Eh
Thermal correction to Gibbs Free Energy 0.235968 Eh
Sum of electronic and zero-point Energies -2327.087769 Eh
Sum of electronic and thermal Energies -2327.063862 Eh
Sum of electronic and thermal Enthalpies -2327.062918 Eh
Sum of electronic and thermal Free Energies -2327.144256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2173 0.0415 1.8957 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4808 -167.7357 -172.7581 -13.6025 10.3803 4.1934

JOB |

Energies

Energy Value Units
SCF Done: -2327.38022437 Eh

Energy Value Units
HF -2327.3802244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2173 0.0415 1.8957 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4808 -167.7357 -172.7581 -13.6025 10.3803 4.1934

JOB |

Energies

Energy Value Units
SCF Done: -2327.38022437 Eh

Energy Value Units
HF -2327.3802244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2173 0.0415 1.8957 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4808 -167.7357 -172.7581 -13.6025 10.3803 4.1934

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2327.47378602 Eh

Energy Value Units
HF -2327.473786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1509 -0.0468 1.9024 4.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7428 -166.8983 -171.8474 -13.7661 9.8727 4.2368

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