GENERAL INFO

Title: amisulbrom_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424466
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: -4548.50159820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7531 6.4024 -3.6320 7.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1098 -177.4777 -191.5051 -7.1108 -5.2830 6.1584

JOB |

Energies

Energy Value Units
SCF Done: -4548.50159820 Eh
Zero-point correction 0.270730 Eh
Thermal correction to Energy 0.295165 Eh
Thermal correction to Enthalpy 0.296110 Eh
Thermal correction to Gibbs Free Energy 0.216060 Eh
Sum of electronic and zero-point Energies -4548.230868 Eh
Sum of electronic and thermal Energies -4548.206433 Eh
Sum of electronic and thermal Enthalpies -4548.205489 Eh
Sum of electronic and thermal Free Energies -4548.285538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7531 6.4024 -3.6320 7.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1099 -177.4777 -191.5051 -7.1108 -5.2830 6.1584

JOB |

Energies

Energy Value Units
SCF Done: -4548.50159820 Eh

Energy Value Units
HF -4548.5015982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7531 6.4024 -3.6320 7.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1099 -177.4777 -191.5051 -7.1108 -5.2830 6.1584

JOB |

Energies

Energy Value Units
SCF Done: -4548.50159820 Eh

Energy Value Units
HF -4548.5015982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7531 6.4024 -3.6320 7.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1099 -177.4777 -191.5051 -7.1108 -5.2830 6.1584

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4548.69481201 Eh

Energy Value Units
HF -4548.694812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6204 6.3011 -3.4116 7.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2285 -176.1778 -189.4741 -7.3840 -4.7690 6.0826

Report data Creative Commons License
This HTML file Creative Commons License