GENERAL INFO

Title: amisulbrom_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424463
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: -4548.50159805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7525 6.3997 -3.6340 7.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1112 -177.4700 -191.5091 -7.1037 -5.2808 6.1572

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Energies

Energy Value Units
SCF Done: -4548.50159805 Eh
Zero-point correction 0.270725 Eh
Thermal correction to Energy 0.295164 Eh
Thermal correction to Enthalpy 0.296109 Eh
Thermal correction to Gibbs Free Energy 0.216032 Eh
Sum of electronic and zero-point Energies -4548.230873 Eh
Sum of electronic and thermal Energies -4548.206434 Eh
Sum of electronic and thermal Enthalpies -4548.205489 Eh
Sum of electronic and thermal Free Energies -4548.285566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7525 6.3997 -3.6340 7.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1112 -177.4700 -191.5091 -7.1037 -5.2808 6.1572

JOB |

Energies

Energy Value Units
SCF Done: -4548.50159805 Eh

Energy Value Units
HF -4548.501598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7525 6.3997 -3.6340 7.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1112 -177.4700 -191.5091 -7.1037 -5.2808 6.1572

JOB |

Energies

Energy Value Units
SCF Done: -4548.50159805 Eh

Energy Value Units
HF -4548.501598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7525 6.3997 -3.6340 7.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1112 -177.4700 -191.5091 -7.1037 -5.2808 6.1572

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4548.69481738 Eh

Energy Value Units
HF -4548.6948174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6199 6.2986 -3.4136 7.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2300 -176.1705 -189.4780 -7.3772 -4.7670 6.0815

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