GENERAL INFO

Title: amisulbrom_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424460
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: -4548.50495293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 7.5433 -3.9731 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9040 -178.9810 -190.7825 -7.8294 -4.5498 6.5278

JOB |

Energies

Energy Value Units
SCF Done: -4548.50495293 Eh
Zero-point correction 0.270176 Eh
Thermal correction to Energy 0.294735 Eh
Thermal correction to Enthalpy 0.295679 Eh
Thermal correction to Gibbs Free Energy 0.215026 Eh
Sum of electronic and zero-point Energies -4548.234777 Eh
Sum of electronic and thermal Energies -4548.210218 Eh
Sum of electronic and thermal Enthalpies -4548.209274 Eh
Sum of electronic and thermal Free Energies -4548.289927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 7.5433 -3.9731 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9040 -178.9810 -190.7825 -7.8294 -4.5498 6.5278

JOB |

Energies

Energy Value Units
SCF Done: -4548.50495293 Eh

Energy Value Units
HF -4548.5049529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 7.5433 -3.9731 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9040 -178.9810 -190.7825 -7.8294 -4.5498 6.5278

JOB |

Energies

Energy Value Units
SCF Done: -4548.50495293 Eh

Energy Value Units
HF -4548.5049529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 7.5433 -3.9731 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9040 -178.9810 -190.7825 -7.8294 -4.5498 6.5278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4548.69698275 Eh

Energy Value Units
HF -4548.6969827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3849 7.3904 -3.7361 8.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9538 -177.6263 -188.7421 -8.1337 -4.0361 6.4028

Report data Creative Commons License
This HTML file Creative Commons License