GENERAL INFO

Title: dithiopyr_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378841
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: -2082.52529014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0965 6.3629 0.7516 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5630 -169.6572 -168.5743 6.4307 -22.6414 -7.8112

JOB |

Energies

Energy Value Units
SCF Done: -2082.52529014 Eh
Zero-point correction 0.293105 Eh
Thermal correction to Energy 0.320144 Eh
Thermal correction to Enthalpy 0.321089 Eh
Thermal correction to Gibbs Free Energy 0.232761 Eh
Sum of electronic and zero-point Energies -2082.232185 Eh
Sum of electronic and thermal Energies -2082.205146 Eh
Sum of electronic and thermal Enthalpies -2082.204201 Eh
Sum of electronic and thermal Free Energies -2082.292529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0965 6.3629 0.7516 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5630 -169.6572 -168.5743 6.4307 -22.6414 -7.8112

JOB |

Energies

Energy Value Units
SCF Done: -2082.52529014 Eh

Energy Value Units
HF -2082.5252901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0965 6.3629 0.7516 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5630 -169.6572 -168.5743 6.4307 -22.6414 -7.8112

JOB |

Energies

Energy Value Units
SCF Done: -2082.52529014 Eh

Energy Value Units
HF -2082.5252901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0965 6.3629 0.7516 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5630 -169.6572 -168.5743 6.4307 -22.6414 -7.8112

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.62097083 Eh

Energy Value Units
HF -2082.6209708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0175 6.1815 0.6947 6.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3458 -168.5614 -167.4609 6.3312 -22.4616 -7.6156

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