GENERAL INFO

Title: penoxsulam_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431091
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: -2165.91415252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0171 1.8445 10.5285 14.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3620 -160.8769 -188.3651 14.1225 25.8897 -5.4881

JOB |

Energies

Energy Value Units
SCF Done: -2165.91415252 Eh
Zero-point correction 0.315652 Eh
Thermal correction to Energy 0.343676 Eh
Thermal correction to Enthalpy 0.344620 Eh
Thermal correction to Gibbs Free Energy 0.256044 Eh
Sum of electronic and zero-point Energies -2165.598500 Eh
Sum of electronic and thermal Energies -2165.570476 Eh
Sum of electronic and thermal Enthalpies -2165.569532 Eh
Sum of electronic and thermal Free Energies -2165.658109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0171 1.8445 10.5285 14.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3620 -160.8769 -188.3651 14.1225 25.8897 -5.4881

JOB |

Energies

Energy Value Units
SCF Done: -2165.91415252 Eh

Energy Value Units
HF -2165.9141525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0171 1.8445 10.5285 14.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3620 -160.8769 -188.3651 14.1225 25.8897 -5.4881

JOB |

Energies

Energy Value Units
SCF Done: -2165.91415252 Eh

Energy Value Units
HF -2165.9141525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0171 1.8445 10.5285 14.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3620 -160.8769 -188.3651 14.1225 25.8897 -5.4881

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2166.08601542 Eh

Energy Value Units
HF -2166.0860154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7530 1.9269 10.0575 14.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3049 -160.0886 -187.1228 13.3973 25.0953 -5.4550

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