GENERAL INFO

Title: Tetradifon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342988
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H6Cl4O2S
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: -2850.56343405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -3.4868 -0.9442 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3995 -156.6680 -142.4043 0.2947 -0.5006 -6.1180

JOB |

Energies

Energy Value Units
SCF Done: -2850.56343405 Eh
Zero-point correction 0.152137 Eh
Thermal correction to Energy 0.169404 Eh
Thermal correction to Enthalpy 0.170348 Eh
Thermal correction to Gibbs Free Energy 0.104150 Eh
Sum of electronic and zero-point Energies -2850.411297 Eh
Sum of electronic and thermal Energies -2850.394030 Eh
Sum of electronic and thermal Enthalpies -2850.393086 Eh
Sum of electronic and thermal Free Energies -2850.459284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -3.4868 -0.9442 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3995 -156.6680 -142.4043 0.2947 -0.5006 -6.1180

JOB |

Energies

Energy Value Units
SCF Done: -2850.56343405 Eh

Energy Value Units
HF -2850.563434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -3.4868 -0.9442 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3995 -156.6680 -142.4043 0.2947 -0.5006 -6.1180

JOB |

Energies

Energy Value Units
SCF Done: -2850.56343405 Eh

Energy Value Units
HF -2850.563434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -3.4868 -0.9442 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3995 -156.6680 -142.4043 0.2947 -0.5006 -6.1180

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2850.67753186 Eh

Energy Value Units
HF -2850.6775319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4496 -3.2748 -0.8899 3.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6117 -155.2591 -141.4931 0.2340 -0.4332 -5.7629

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