GENERAL INFO

Title: Dicloromezotiaz_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353159
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: -2825.18202304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5652 -8.9317 0.7288 18.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7931 -185.1137 -195.1525 34.1894 -4.8045 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -2825.18202304 Eh
Zero-point correction 0.275856 Eh
Thermal correction to Energy 0.300003 Eh
Thermal correction to Enthalpy 0.300947 Eh
Thermal correction to Gibbs Free Energy 0.217201 Eh
Sum of electronic and zero-point Energies -2824.906167 Eh
Sum of electronic and thermal Energies -2824.882020 Eh
Sum of electronic and thermal Enthalpies -2824.881076 Eh
Sum of electronic and thermal Free Energies -2824.964822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5652 -8.9317 0.7288 18.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7931 -185.1137 -195.1525 34.1894 -4.8045 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -2825.18202304 Eh

Energy Value Units
HF -2825.182023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5652 -8.9317 0.7288 18.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7931 -185.1137 -195.1525 34.1894 -4.8045 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -2825.18202304 Eh

Energy Value Units
HF -2825.182023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5652 -8.9317 0.7288 18.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7931 -185.1137 -195.1525 34.1894 -4.8045 -0.0222

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2825.27901446 Eh

Energy Value Units
HF -2825.2790145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4684 -8.8636 0.7712 18.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8183 -184.5321 -194.4472 33.8621 -4.7941 -0.1751

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