GENERAL INFO

Title: dichlobentiazox_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400681
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2O3S2
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: -2474.98774271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8257 8.2336 -0.3356 8.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8516 -148.1611 -150.0911 -48.8453 0.1355 -0.0503

JOB |

Energies

Energy Value Units
SCF Done: -2474.98774271 Eh
Zero-point correction 0.159654 Eh
Thermal correction to Energy 0.177183 Eh
Thermal correction to Enthalpy 0.178128 Eh
Thermal correction to Gibbs Free Energy 0.110838 Eh
Sum of electronic and zero-point Energies -2474.828089 Eh
Sum of electronic and thermal Energies -2474.810559 Eh
Sum of electronic and thermal Enthalpies -2474.809615 Eh
Sum of electronic and thermal Free Energies -2474.876905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8257 8.2336 -0.3356 8.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8516 -148.1611 -150.0911 -48.8453 0.1355 -0.0503

JOB |

Energies

Energy Value Units
SCF Done: -2474.98774271 Eh

Energy Value Units
HF -2474.9877427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8257 8.2336 -0.3356 8.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8516 -148.1611 -150.0911 -48.8453 0.1355 -0.0503

JOB |

Energies

Energy Value Units
SCF Done: -2474.98774271 Eh

Energy Value Units
HF -2474.9877427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8257 8.2336 -0.3356 8.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8516 -148.1611 -150.0911 -48.8453 0.1355 -0.0503

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2475.11658853 Eh

Energy Value Units
HF -2475.1165885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6725 8.0554 -0.3248 8.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2831 -146.8433 -148.7232 -46.7468 0.1491 -0.0547

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