GENERAL INFO

Title: fluthiacet-methyl_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365380
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2327.40672096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6021 -0.2333 6.7170 10.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9208 -173.1025 -170.9953 -4.6868 9.7055 15.3624

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Energies

Energy Value Units
SCF Done: -2327.40672096 Eh
Zero-point correction 0.292320 Eh
Thermal correction to Energy 0.316054 Eh
Thermal correction to Enthalpy 0.316998 Eh
Thermal correction to Gibbs Free Energy 0.236648 Eh
Sum of electronic and zero-point Energies -2327.114401 Eh
Sum of electronic and thermal Energies -2327.090667 Eh
Sum of electronic and thermal Enthalpies -2327.089723 Eh
Sum of electronic and thermal Free Energies -2327.170073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6021 -0.2333 6.7170 10.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9208 -173.1025 -170.9953 -4.6868 9.7055 15.3624

JOB |

Energies

Energy Value Units
SCF Done: -2327.40672096 Eh

Energy Value Units
HF -2327.406721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6021 -0.2333 6.7170 10.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9208 -173.1025 -170.9953 -4.6868 9.7055 15.3624

JOB |

Energies

Energy Value Units
SCF Done: -2327.40672096 Eh

Energy Value Units
HF -2327.406721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6021 -0.2333 6.7170 10.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9208 -173.1025 -170.9953 -4.6868 9.7055 15.3624

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2327.49914435 Eh

Energy Value Units
HF -2327.4991443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5680 -0.3805 6.6773 10.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1784 -172.3489 -170.1337 -4.8068 9.6941 15.3517

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