GENERAL INFO

Title: amisulbrom_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424461
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: -4548.50558153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3243 -5.9714 5.4438 8.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3305 -203.6333 -182.3703 12.0403 7.4803 -7.0855

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558153 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 0.216550 Eh
Sum of electronic and zero-point Energies -4548.234872 Eh
Sum of electronic and thermal Energies -4548.210498 Eh
Sum of electronic and thermal Enthalpies -4548.209554 Eh
Sum of electronic and thermal Free Energies -4548.289032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3243 -5.9714 5.4438 8.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3306 -203.6333 -182.3703 12.0403 7.4803 -7.0855

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558153 Eh

Energy Value Units
HF -4548.5055815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3243 -5.9714 5.4438 8.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3306 -203.6333 -182.3703 12.0403 7.4803 -7.0855

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558153 Eh

Energy Value Units
HF -4548.5055815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3243 -5.9714 5.4438 8.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3306 -203.6333 -182.3703 12.0403 7.4803 -7.0855

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4548.69721418 Eh

Energy Value Units
HF -4548.6972142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2697 -5.7674 5.3469 8.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8854 -201.5716 -180.4551 11.0659 7.5592 -6.7806

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