GENERAL INFO

Title: dithiopyr_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378844
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16F5NO2S2
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: -2082.52676817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 5.8448 -5.3738 7.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0166 -154.5216 -163.5357 1.6208 3.4516 -4.4905

JOB |

Energies

Energy Value Units
SCF Done: -2082.52676817 Eh
Zero-point correction 0.293138 Eh
Thermal correction to Energy 0.320172 Eh
Thermal correction to Enthalpy 0.321116 Eh
Thermal correction to Gibbs Free Energy 0.233295 Eh
Sum of electronic and zero-point Energies -2082.233630 Eh
Sum of electronic and thermal Energies -2082.206596 Eh
Sum of electronic and thermal Enthalpies -2082.205652 Eh
Sum of electronic and thermal Free Energies -2082.293473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 5.8448 -5.3738 7.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0166 -154.5216 -163.5357 1.6208 3.4516 -4.4905

JOB |

Energies

Energy Value Units
SCF Done: -2082.52676817 Eh

Energy Value Units
HF -2082.5267682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 5.8448 -5.3738 7.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0166 -154.5216 -163.5357 1.6208 3.4516 -4.4905

JOB |

Energies

Energy Value Units
SCF Done: -2082.52676817 Eh

Energy Value Units
HF -2082.5267682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 5.8448 -5.3738 7.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0166 -154.5216 -163.5357 1.6208 3.4516 -4.4905

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.62242305 Eh

Energy Value Units
HF -2082.6224231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1835 5.7636 -5.3935 7.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3985 -153.9226 -162.3456 1.6382 3.4484 -4.5777

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