GENERAL INFO

Title: bentazon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375999
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O3S
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: -1121.88017937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1915 -1.6832 -2.2183 5.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9692 -105.5205 -108.7768 13.1503 0.7264 6.3879

JOB |

Energies

Energy Value Units
SCF Done: -1121.88017937 Eh
Zero-point correction 0.216458 Eh
Thermal correction to Energy 0.230896 Eh
Thermal correction to Enthalpy 0.231840 Eh
Thermal correction to Gibbs Free Energy 0.175017 Eh
Sum of electronic and zero-point Energies -1121.663722 Eh
Sum of electronic and thermal Energies -1121.649283 Eh
Sum of electronic and thermal Enthalpies -1121.648339 Eh
Sum of electronic and thermal Free Energies -1121.705163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1915 -1.6832 -2.2183 5.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9692 -105.5205 -108.7768 13.1503 0.7264 6.3879

JOB |

Energies

Energy Value Units
SCF Done: -1121.88017937 Eh

Energy Value Units
HF -1121.8801794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1915 -1.6832 -2.2183 5.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9692 -105.5205 -108.7768 13.1503 0.7264 6.3879

JOB |

Energies

Energy Value Units
SCF Done: -1121.88017937 Eh

Energy Value Units
HF -1121.8801794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1915 -1.6832 -2.2183 5.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9692 -105.5205 -108.7768 13.1503 0.7264 6.3879

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1121.98392399 Eh

Energy Value Units
HF -1121.983924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0573 -1.7702 -2.2219 4.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9935 -105.1689 -107.7355 12.7725 0.6420 6.2816

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