GENERAL INFO

Title: mesotrione_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377606
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13NO7S
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: -1521.09429100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3830 -9.4713 -1.8072 13.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9581 -147.9840 -145.5037 -1.0540 14.4545 5.7497

JOB |

Energies

Energy Value Units
SCF Done: -1521.09429100 Eh
Zero-point correction 0.260605 Eh
Thermal correction to Energy 0.281478 Eh
Thermal correction to Enthalpy 0.282422 Eh
Thermal correction to Gibbs Free Energy 0.209033 Eh
Sum of electronic and zero-point Energies -1520.833686 Eh
Sum of electronic and thermal Energies -1520.812813 Eh
Sum of electronic and thermal Enthalpies -1520.811869 Eh
Sum of electronic and thermal Free Energies -1520.885258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3830 -9.4713 -1.8072 13.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9581 -147.9840 -145.5037 -1.0540 14.4545 5.7497

JOB |

Energies

Energy Value Units
SCF Done: -1521.09429100 Eh

Energy Value Units
HF -1521.094291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3830 -9.4713 -1.8072 13.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9581 -147.9840 -145.5037 -1.0540 14.4545 5.7497

JOB |

Energies

Energy Value Units
SCF Done: -1521.09429100 Eh

Energy Value Units
HF -1521.094291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3830 -9.4713 -1.8072 13.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9581 -147.9840 -145.5037 -1.0540 14.4545 5.7497

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1521.21480870 Eh

Energy Value Units
HF -1521.2148087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2355 -9.2288 -1.6628 13.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6861 -146.8203 -144.5342 -1.3210 13.8594 5.3294

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