GENERAL INFO

Title: amisulbrom_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424458
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: -4548.50558151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3245 -5.9721 5.4448 8.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3314 -203.6317 -182.3706 -12.0394 -7.4832 -7.0874

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558151 Eh
Zero-point correction 0.270709 Eh
Thermal correction to Energy 0.295083 Eh
Thermal correction to Enthalpy 0.296027 Eh
Thermal correction to Gibbs Free Energy 0.216549 Eh
Sum of electronic and zero-point Energies -4548.234872 Eh
Sum of electronic and thermal Energies -4548.210499 Eh
Sum of electronic and thermal Enthalpies -4548.209554 Eh
Sum of electronic and thermal Free Energies -4548.289033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3245 -5.9721 5.4448 8.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3314 -203.6317 -182.3706 -12.0394 -7.4832 -7.0875

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558151 Eh

Energy Value Units
HF -4548.5055815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3245 -5.9721 5.4448 8.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3314 -203.6317 -182.3706 -12.0394 -7.4832 -7.0874

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558151 Eh

Energy Value Units
HF -4548.5055815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3245 -5.9721 5.4448 8.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3314 -203.6317 -182.3706 -12.0394 -7.4832 -7.0874

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4548.69721462 Eh

Energy Value Units
HF -4548.6972146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2698 -5.7681 5.3479 8.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8861 -201.5701 -180.4555 -11.0652 -7.5621 -6.7825

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