GENERAL INFO

Title: Dicloromezotiaz_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353161
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H12Cl3N3O2S
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: -2825.18202466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6262 -8.8619 0.6708 18.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2152 -185.3351 -195.2603 -34.0990 4.7168 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -2825.18202466 Eh
Zero-point correction 0.275801 Eh
Thermal correction to Energy 0.299945 Eh
Thermal correction to Enthalpy 0.300889 Eh
Thermal correction to Gibbs Free Energy 0.217326 Eh
Sum of electronic and zero-point Energies -2824.906223 Eh
Sum of electronic and thermal Energies -2824.882080 Eh
Sum of electronic and thermal Enthalpies -2824.881136 Eh
Sum of electronic and thermal Free Energies -2824.964699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6262 -8.8619 0.6708 18.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2152 -185.3351 -195.2603 -34.0990 4.7168 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -2825.18202466 Eh

Energy Value Units
HF -2825.1820247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6262 -8.8619 0.6708 18.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2152 -185.3351 -195.2603 -34.0990 4.7168 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -2825.18202466 Eh

Energy Value Units
HF -2825.1820247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6262 -8.8619 0.6708 18.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2152 -185.3351 -195.2603 -34.0990 4.7168 -0.0317

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2825.27899871 Eh

Energy Value Units
HF -2825.2789987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5294 -8.7945 0.7141 18.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2433 -184.7569 -194.5514 -33.7758 4.7064 -0.1818

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