GENERAL INFO

Title: flusulfamide_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402536
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

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Energies

Energy Value Units
SCF Done: -2528.43758395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4243 3.0133 3.9761 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5713 -196.6000 -165.2805 17.4022 -6.8996 9.2471

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Energies

Energy Value Units
SCF Done: -2528.43758395 Eh
Zero-point correction 0.194705 Eh
Thermal correction to Energy 0.216710 Eh
Thermal correction to Enthalpy 0.217654 Eh
Thermal correction to Gibbs Free Energy 0.139920 Eh
Sum of electronic and zero-point Energies -2528.242879 Eh
Sum of electronic and thermal Energies -2528.220874 Eh
Sum of electronic and thermal Enthalpies -2528.219930 Eh
Sum of electronic and thermal Free Energies -2528.297664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4243 3.0133 3.9761 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5713 -196.6000 -165.2805 17.4022 -6.8996 9.2471

JOB |

Energies

Energy Value Units
SCF Done: -2528.43758395 Eh

Energy Value Units
HF -2528.4375839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4243 3.0133 3.9761 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5713 -196.6000 -165.2805 17.4022 -6.8996 9.2471

JOB |

Energies

Energy Value Units
SCF Done: -2528.43758395 Eh

Energy Value Units
HF -2528.4375839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4243 3.0133 3.9761 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5713 -196.6000 -165.2805 17.4022 -6.8996 9.2471

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2528.58220561 Eh

Energy Value Units
HF -2528.5822056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2940 3.0438 3.8422 5.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5919 -193.9514 -163.8065 17.1343 -6.6152 9.0987

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