GENERAL INFO

Title: flusulfamide_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402537
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: -2528.43677907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 -0.2114 0.2129 0.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6355 -194.1729 -159.1801 18.5763 5.1705 8.2631

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Energies

Energy Value Units
SCF Done: -2528.43677907 Eh
Zero-point correction 0.194671 Eh
Thermal correction to Energy 0.216661 Eh
Thermal correction to Enthalpy 0.217605 Eh
Thermal correction to Gibbs Free Energy 0.139987 Eh
Sum of electronic and zero-point Energies -2528.242109 Eh
Sum of electronic and thermal Energies -2528.220119 Eh
Sum of electronic and thermal Enthalpies -2528.219174 Eh
Sum of electronic and thermal Free Energies -2528.296792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 -0.2114 0.2129 0.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6355 -194.1729 -159.1801 18.5763 5.1705 8.2631

JOB |

Energies

Energy Value Units
SCF Done: -2528.43677907 Eh

Energy Value Units
HF -2528.4367791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 -0.2114 0.2129 0.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6355 -194.1729 -159.1801 18.5763 5.1705 8.2631

JOB |

Energies

Energy Value Units
SCF Done: -2528.43677907 Eh

Energy Value Units
HF -2528.4367791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 -0.2114 0.2129 0.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6355 -194.1729 -159.1801 18.5763 5.1705 8.2631

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2528.58169501 Eh

Energy Value Units
HF -2528.581695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2767 -0.0526 0.2860 0.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4241 -191.8769 -157.9308 18.3696 5.0056 7.9948

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