GENERAL INFO

Title: flusulfamide_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402533
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2770 1.6396 4.1933 6.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5137 -185.5489 -165.6383 25.8355 -8.9020 7.6077

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Energies

Energy Value Units
SCF Done: -2528.43527079 Eh
Zero-point correction 0.194698 Eh
Thermal correction to Energy 0.215732 Eh
Thermal correction to Enthalpy 0.216676 Eh
Thermal correction to Gibbs Free Energy 0.142554 Eh
Sum of electronic and zero-point Energies -2528.240573 Eh
Sum of electronic and thermal Energies -2528.219539 Eh
Sum of electronic and thermal Enthalpies -2528.218595 Eh
Sum of electronic and thermal Free Energies -2528.292717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2770 1.6396 4.1933 6.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5137 -185.5489 -165.6383 25.8355 -8.9020 7.6077

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527079 Eh

Energy Value Units
HF -2528.4352708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2770 1.6396 4.1933 6.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5137 -185.5489 -165.6383 25.8355 -8.9020 7.6077

JOB |

Energies

Energy Value Units
SCF Done: -2528.43527079 Eh

Energy Value Units
HF -2528.4352708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2770 1.6396 4.1933 6.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5137 -185.5489 -165.6383 25.8355 -8.9020 7.6077

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2528.57888547 Eh

Energy Value Units
HF -2528.5788855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1840 1.7560 4.0723 6.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2569 -183.2271 -164.1689 25.0597 -8.6667 7.5208

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