GENERAL INFO

Title: penoxsulam_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431090
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H14F5N5O5S
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: -2165.91493848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5237 1.7236 10.7970 14.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3151 -167.8803 -190.7644 13.4394 25.4073 -1.5437

JOB |

Energies

Energy Value Units
SCF Done: -2165.91493848 Eh
Zero-point correction 0.315769 Eh
Thermal correction to Energy 0.344641 Eh
Thermal correction to Enthalpy 0.345585 Eh
Thermal correction to Gibbs Free Energy 0.254416 Eh
Sum of electronic and zero-point Energies -2165.599170 Eh
Sum of electronic and thermal Energies -2165.570297 Eh
Sum of electronic and thermal Enthalpies -2165.569353 Eh
Sum of electronic and thermal Free Energies -2165.660523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5237 1.7236 10.7970 14.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3152 -167.8803 -190.7644 13.4394 25.4073 -1.5437

JOB |

Energies

Energy Value Units
SCF Done: -2165.91493848 Eh

Energy Value Units
HF -2165.9149385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5237 1.7236 10.7970 14.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3151 -167.8803 -190.7644 13.4394 25.4073 -1.5437

JOB |

Energies

Energy Value Units
SCF Done: -2165.91493848 Eh

Energy Value Units
HF -2165.9149385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5237 1.7236 10.7970 14.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3151 -167.8803 -190.7644 13.4394 25.4073 -1.5437

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2166.08688010 Eh

Energy Value Units
HF -2166.0868801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2141 1.7533 10.3420 13.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7005 -166.8454 -189.4778 12.8196 24.5623 -1.6096

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