GENERAL INFO

Title: amisulbrom_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424462
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H13BrFN5O4S2
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: -4548.50159825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 6.4026 -3.6312 7.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1044 -177.4770 -191.5049 -7.1079 -5.2844 6.1606

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Energies

Energy Value Units
SCF Done: -4548.50159825 Eh
Zero-point correction 0.270734 Eh
Thermal correction to Energy 0.295168 Eh
Thermal correction to Enthalpy 0.296113 Eh
Thermal correction to Gibbs Free Energy 0.216065 Eh
Sum of electronic and zero-point Energies -4548.230864 Eh
Sum of electronic and thermal Energies -4548.206430 Eh
Sum of electronic and thermal Enthalpies -4548.205486 Eh
Sum of electronic and thermal Free Energies -4548.285533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 6.4026 -3.6312 7.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1044 -177.4770 -191.5049 -7.1079 -5.2844 6.1606

JOB |

Energies

Energy Value Units
SCF Done: -4548.50159825 Eh

Energy Value Units
HF -4548.5015983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 6.4026 -3.6312 7.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1044 -177.4770 -191.5049 -7.1079 -5.2844 6.1606

JOB |

Energies

Energy Value Units
SCF Done: -4548.50159825 Eh

Energy Value Units
HF -4548.5015983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 6.4026 -3.6312 7.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1044 -177.4770 -191.5049 -7.1079 -5.2844 6.1606

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4548.69481400 Eh

Energy Value Units
HF -4548.694814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6191 6.3014 -3.4107 7.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2230 -176.1772 -189.4739 -7.3813 -4.7704 6.0847

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