GENERAL INFO

Title: dichlobentiazox_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400680
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: -2474.98774266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 8.2319 -0.3339 8.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8547 -148.1578 -150.0919 48.8420 -0.1484 -0.0549

JOB |

Energies

Energy Value Units
SCF Done: -2474.98774266 Eh
Zero-point correction 0.159650 Eh
Thermal correction to Energy 0.177180 Eh
Thermal correction to Enthalpy 0.178125 Eh
Thermal correction to Gibbs Free Energy 0.110830 Eh
Sum of electronic and zero-point Energies -2474.828092 Eh
Sum of electronic and thermal Energies -2474.810562 Eh
Sum of electronic and thermal Enthalpies -2474.809618 Eh
Sum of electronic and thermal Free Energies -2474.876913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 8.2319 -0.3339 8.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8547 -148.1578 -150.0919 48.8420 -0.1484 -0.0549

JOB |

Energies

Energy Value Units
SCF Done: -2474.98774266 Eh

Energy Value Units
HF -2474.9877427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 8.2319 -0.3339 8.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8547 -148.1578 -150.0919 48.8420 -0.1484 -0.0549

JOB |

Energies

Energy Value Units
SCF Done: -2474.98774266 Eh

Energy Value Units
HF -2474.9877427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 8.2319 -0.3339 8.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8547 -148.1578 -150.0919 48.8420 -0.1484 -0.0549

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2475.11658276 Eh

Energy Value Units
HF -2475.1165828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 8.0538 -0.3232 8.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2857 -146.8402 -148.7239 46.7435 -0.1612 -0.0591

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