GENERAL INFO

Title: Dicloromezotiaz_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353173
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: -2825.15020849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6955 -5.3961 2.1228 10.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1778 -179.7238 -189.8169 -19.8724 7.4689 -4.8337

JOB |

Energies

Energy Value Units
SCF Done: -2825.15020849 Eh
Zero-point correction 0.275749 Eh
Thermal correction to Energy 0.299867 Eh
Thermal correction to Enthalpy 0.300812 Eh
Thermal correction to Gibbs Free Energy 0.218427 Eh
Sum of electronic and zero-point Energies -2824.874459 Eh
Sum of electronic and thermal Energies -2824.850341 Eh
Sum of electronic and thermal Enthalpies -2824.849397 Eh
Sum of electronic and thermal Free Energies -2824.931781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6955 -5.3961 2.1228 10.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1778 -179.7238 -189.8169 -19.8724 7.4688 -4.8337

JOB |

Energies

Energy Value Units
SCF Done: -2825.15020849 Eh

Energy Value Units
HF -2825.1502085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6955 -5.3961 2.1228 10.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1778 -179.7238 -189.8169 -19.8724 7.4689 -4.8337

JOB |

Energies

Energy Value Units
SCF Done: -2825.15020849 Eh

Energy Value Units
HF -2825.1502085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6955 -5.3961 2.1228 10.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1778 -179.7238 -189.8169 -19.8724 7.4689 -4.8337

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2825.24912939 Eh

Energy Value Units
HF -2825.2491294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6068 -5.3022 2.0740 10.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3337 -179.1759 -189.2588 -19.2540 7.1649 -5.0288

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