GENERAL INFO

Title: Dicloromezotiaz_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353163
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: -2825.18255366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3655 -9.3650 1.1000 16.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1546 -172.7724 -194.4133 -38.4910 3.2259 -5.5984

JOB |

Energies

Energy Value Units
SCF Done: -2825.18255366 Eh
Zero-point correction 0.275968 Eh
Thermal correction to Energy 0.300034 Eh
Thermal correction to Enthalpy 0.300978 Eh
Thermal correction to Gibbs Free Energy 0.218123 Eh
Sum of electronic and zero-point Energies -2824.906585 Eh
Sum of electronic and thermal Energies -2824.882519 Eh
Sum of electronic and thermal Enthalpies -2824.881575 Eh
Sum of electronic and thermal Free Energies -2824.964431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3655 -9.3650 1.1000 16.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1546 -172.7724 -194.4133 -38.4910 3.2259 -5.5984

JOB |

Energies

Energy Value Units
SCF Done: -2825.18255366 Eh

Energy Value Units
HF -2825.1825537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3655 -9.3650 1.1000 16.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1546 -172.7724 -194.4133 -38.4910 3.2259 -5.5984

JOB |

Energies

Energy Value Units
SCF Done: -2825.18255366 Eh

Energy Value Units
HF -2825.1825537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3655 -9.3650 1.1000 16.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1546 -172.7724 -194.4133 -38.4910 3.2259 -5.5984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2825.27963292 Eh

Energy Value Units
HF -2825.2796329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3103 -9.3275 1.0725 16.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7640 -172.3302 -193.8406 -37.9504 3.1033 -5.7591

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