GENERAL INFO

Title: amisulbrom_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424459
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4548.50495289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5395 7.5391 -3.9711 8.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9089 -178.9767 -190.7928 -7.8339 -4.5610 6.5279

JOB |

Energies

Energy Value Units
SCF Done: -4548.50495289 Eh
Zero-point correction 0.270169 Eh
Thermal correction to Energy 0.294732 Eh
Thermal correction to Enthalpy 0.295676 Eh
Thermal correction to Gibbs Free Energy 0.215008 Eh
Sum of electronic and zero-point Energies -4548.234784 Eh
Sum of electronic and thermal Energies -4548.210221 Eh
Sum of electronic and thermal Enthalpies -4548.209277 Eh
Sum of electronic and thermal Free Energies -4548.289945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 7.5391 -3.9711 8.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9089 -178.9767 -190.7928 -7.8339 -4.5610 6.5279

JOB |

Energies

Energy Value Units
SCF Done: -4548.50495289 Eh

Energy Value Units
HF -4548.5049529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5395 7.5391 -3.9711 8.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9089 -178.9767 -190.7928 -7.8339 -4.5610 6.5279

JOB |

Energies

Energy Value Units
SCF Done: -4548.50495289 Eh

Energy Value Units
HF -4548.5049529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5395 7.5391 -3.9711 8.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9089 -178.9767 -190.7928 -7.8339 -4.5610 6.5279

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4548.69697975 Eh

Energy Value Units
HF -4548.6969797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3850 7.3864 -3.7343 8.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9588 -177.6216 -188.7524 -8.1378 -4.0469 6.4032

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