GENERAL INFO

Title: mesotrione_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377603
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: -1521.09429106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3824 -9.4702 -1.8090 13.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9534 -147.9918 -145.5013 -1.0676 14.4643 5.7511

JOB |

Energies

Energy Value Units
SCF Done: -1521.09429106 Eh
Zero-point correction 0.260609 Eh
Thermal correction to Energy 0.281479 Eh
Thermal correction to Enthalpy 0.282423 Eh
Thermal correction to Gibbs Free Energy 0.209058 Eh
Sum of electronic and zero-point Energies -1520.833682 Eh
Sum of electronic and thermal Energies -1520.812812 Eh
Sum of electronic and thermal Enthalpies -1520.811868 Eh
Sum of electronic and thermal Free Energies -1520.885233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3824 -9.4702 -1.8090 13.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9534 -147.9918 -145.5013 -1.0676 14.4643 5.7511

JOB |

Energies

Energy Value Units
SCF Done: -1521.09429106 Eh

Energy Value Units
HF -1521.0942911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3824 -9.4702 -1.8090 13.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9534 -147.9918 -145.5013 -1.0676 14.4643 5.7511

JOB |

Energies

Energy Value Units
SCF Done: -1521.09429106 Eh

Energy Value Units
HF -1521.0942911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3824 -9.4702 -1.8090 13.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9534 -147.9918 -145.5013 -1.0676 14.4643 5.7511

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1521.21480813 Eh

Energy Value Units
HF -1521.2148081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2349 -9.2278 -1.6645 13.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6815 -146.8278 -144.5320 -1.3341 13.8690 5.3309

Report data Creative Commons License
This HTML file Creative Commons License