GENERAL INFO

Title: flusulfamide_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402535
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: -2528.43758385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 3.0135 3.9768 6.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5670 -196.5949 -165.2815 17.4075 -6.9003 9.2514

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Energies

Energy Value Units
SCF Done: -2528.43758385 Eh
Zero-point correction 0.194702 Eh
Thermal correction to Energy 0.216708 Eh
Thermal correction to Enthalpy 0.217652 Eh
Thermal correction to Gibbs Free Energy 0.139911 Eh
Sum of electronic and zero-point Energies -2528.242882 Eh
Sum of electronic and thermal Energies -2528.220876 Eh
Sum of electronic and thermal Enthalpies -2528.219931 Eh
Sum of electronic and thermal Free Energies -2528.297673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 3.0135 3.9768 6.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5670 -196.5949 -165.2815 17.4075 -6.9003 9.2514

JOB |

Energies

Energy Value Units
SCF Done: -2528.43758385 Eh

Energy Value Units
HF -2528.4375838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 3.0135 3.9768 6.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5670 -196.5949 -165.2815 17.4075 -6.9003 9.2514

JOB |

Energies

Energy Value Units
SCF Done: -2528.43758385 Eh

Energy Value Units
HF -2528.4375838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 3.0135 3.9768 6.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5670 -196.5949 -165.2815 17.4075 -6.9003 9.2514

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2528.58220642 Eh

Energy Value Units
HF -2528.5822064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 3.0439 3.8429 5.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5876 -193.9464 -163.8075 17.1394 -6.6160 9.1029

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