GENERAL INFO

Title: amisulbrom_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237205
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: -4548.50558155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3265 -5.9698 5.4441 8.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3246 -203.6409 -182.3679 12.0400 7.4767 -7.0818

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558155 Eh
Zero-point correction 0.270711 Eh
Thermal correction to Energy 0.295084 Eh
Thermal correction to Enthalpy 0.296028 Eh
Thermal correction to Gibbs Free Energy 0.216551 Eh
Sum of electronic and zero-point Energies -4548.234871 Eh
Sum of electronic and thermal Energies -4548.210497 Eh
Sum of electronic and thermal Enthalpies -4548.209553 Eh
Sum of electronic and thermal Free Energies -4548.289031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3265 -5.9698 5.4441 8.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3246 -203.6409 -182.3679 12.0400 7.4767 -7.0818

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558155 Eh

Energy Value Units
HF -4548.5055815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3265 -5.9698 5.4441 8.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3246 -203.6409 -182.3679 12.0400 7.4767 -7.0818

JOB |

Energies

Energy Value Units
SCF Done: -4548.50558155 Eh

Energy Value Units
HF -4548.5055815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3265 -5.9698 5.4441 8.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3246 -203.6409 -182.3679 12.0400 7.4767 -7.0818

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4548.69721910 Eh

Energy Value Units
HF -4548.6972191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2719 -5.7659 5.3472 8.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8803 -201.5789 -180.4529 11.0659 7.5559 -6.7769

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