GENERAL INFO

Title: dithiopyr_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279080
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: -2082.52549516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0365 -8.1520 -3.1392 9.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8125 -169.0881 -161.9716 1.9432 4.9472 10.2335

JOB |

Energies

Energy Value Units
SCF Done: -2082.52549516 Eh
Zero-point correction 0.293161 Eh
Thermal correction to Energy 0.320202 Eh
Thermal correction to Enthalpy 0.321146 Eh
Thermal correction to Gibbs Free Energy 0.233014 Eh
Sum of electronic and zero-point Energies -2082.232334 Eh
Sum of electronic and thermal Energies -2082.205293 Eh
Sum of electronic and thermal Enthalpies -2082.204349 Eh
Sum of electronic and thermal Free Energies -2082.292481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0365 -8.1520 -3.1392 9.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8125 -169.0881 -161.9716 1.9432 4.9472 10.2335

JOB |

Energies

Energy Value Units
SCF Done: -2082.52549516 Eh

Energy Value Units
HF -2082.5254952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0365 -8.1520 -3.1392 9.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8125 -169.0881 -161.9716 1.9432 4.9472 10.2335

JOB |

Energies

Energy Value Units
SCF Done: -2082.52549516 Eh

Energy Value Units
HF -2082.5254952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0365 -8.1520 -3.1392 9.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8125 -169.0881 -161.9716 1.9432 4.9472 10.2335

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.62099766 Eh

Energy Value Units
HF -2082.6209977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9498 -7.9902 -3.2468 9.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5889 -167.9006 -160.9419 1.8948 4.7327 10.0834

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