GENERAL INFO

Title: flusulfamide_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402539
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H7Cl2F3N2O4S
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: -2528.43677902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -0.2112 0.2129 0.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6245 -194.1749 -159.1853 -18.5769 -5.1678 8.2673

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Energies

Energy Value Units
SCF Done: -2528.43677902 Eh
Zero-point correction 0.194670 Eh
Thermal correction to Energy 0.216661 Eh
Thermal correction to Enthalpy 0.217605 Eh
Thermal correction to Gibbs Free Energy 0.139984 Eh
Sum of electronic and zero-point Energies -2528.242109 Eh
Sum of electronic and thermal Energies -2528.220118 Eh
Sum of electronic and thermal Enthalpies -2528.219174 Eh
Sum of electronic and thermal Free Energies -2528.296795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -0.2112 0.2129 0.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6245 -194.1749 -159.1853 -18.5769 -5.1678 8.2673

JOB |

Energies

Energy Value Units
SCF Done: -2528.43677902 Eh

Energy Value Units
HF -2528.436779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -0.2112 0.2129 0.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6245 -194.1749 -159.1853 -18.5769 -5.1678 8.2673

JOB |

Energies

Energy Value Units
SCF Done: -2528.43677902 Eh

Energy Value Units
HF -2528.436779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -0.2112 0.2129 0.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6245 -194.1749 -159.1853 -18.5769 -5.1678 8.2673

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2528.58169339 Eh

Energy Value Units
HF -2528.5816934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2781 -0.0523 0.2859 0.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4135 -191.8789 -157.9357 -18.3702 -5.0030 7.9988

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