GENERAL INFO

Title: Dicloromezotiaz_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353172
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

JOB |

Energies

Energy Value Units
SCF Done: -2825.14990190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2877 8.7762 -0.1809 10.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0641 -167.9657 -189.2916 24.3081 -0.2463 -1.4961

JOB |

Energies

Energy Value Units
SCF Done: -2825.14990190 Eh
Zero-point correction 0.276096 Eh
Thermal correction to Energy 0.300096 Eh
Thermal correction to Enthalpy 0.301041 Eh
Thermal correction to Gibbs Free Energy 0.219527 Eh
Sum of electronic and zero-point Energies -2824.873806 Eh
Sum of electronic and thermal Energies -2824.849806 Eh
Sum of electronic and thermal Enthalpies -2824.848861 Eh
Sum of electronic and thermal Free Energies -2824.930375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2877 8.7762 -0.1809 10.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0641 -167.9657 -189.2916 24.3081 -0.2463 -1.4961

JOB |

Energies

Energy Value Units
SCF Done: -2825.14990190 Eh

Energy Value Units
HF -2825.1499019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2877 8.7762 -0.1809 10.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0641 -167.9657 -189.2916 24.3081 -0.2463 -1.4961

JOB |

Energies

Energy Value Units
SCF Done: -2825.14990190 Eh

Energy Value Units
HF -2825.1499019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2877 8.7762 -0.1809 10.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0641 -167.9657 -189.2916 24.3081 -0.2463 -1.4961

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2825.24928541 Eh

Energy Value Units
HF -2825.2492854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1741 8.6398 -0.1576 10.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1624 -168.0050 -188.4335 23.8175 -0.1700 -1.6320

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