GENERAL INFO

Title: Dicloromezotiaz_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353171
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: -2825.14990098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2926 8.7728 -0.1711 10.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0478 -167.9664 -189.3053 24.2917 -0.2526 -1.4574

JOB |

Energies

Energy Value Units
SCF Done: -2825.14990098 Eh
Zero-point correction 0.276101 Eh
Thermal correction to Energy 0.300099 Eh
Thermal correction to Enthalpy 0.301044 Eh
Thermal correction to Gibbs Free Energy 0.219530 Eh
Sum of electronic and zero-point Energies -2824.873800 Eh
Sum of electronic and thermal Energies -2824.849802 Eh
Sum of electronic and thermal Enthalpies -2824.848857 Eh
Sum of electronic and thermal Free Energies -2824.930371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2926 8.7728 -0.1711 10.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0478 -167.9664 -189.3053 24.2917 -0.2526 -1.4574

JOB |

Energies

Energy Value Units
SCF Done: -2825.14990098 Eh

Energy Value Units
HF -2825.149901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2926 8.7728 -0.1711 10.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0478 -167.9664 -189.3053 24.2917 -0.2526 -1.4574

JOB |

Energies

Energy Value Units
SCF Done: -2825.14990098 Eh

Energy Value Units
HF -2825.149901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2926 8.7728 -0.1711 10.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0478 -167.9664 -189.3053 24.2917 -0.2526 -1.4574

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2825.24928800 Eh

Energy Value Units
HF -2825.249288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1789 8.6363 -0.1480 10.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1462 -168.0064 -188.4463 23.8010 -0.1760 -1.5938

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