GENERAL INFO

Title: dithiopyr_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378845
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: -2082.52633303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 6.6001 -5.4867 8.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6533 -151.8292 -165.3893 4.4558 2.8691 -2.3761

JOB |

Energies

Energy Value Units
SCF Done: -2082.52633303 Eh
Zero-point correction 0.293030 Eh
Thermal correction to Energy 0.320123 Eh
Thermal correction to Enthalpy 0.321068 Eh
Thermal correction to Gibbs Free Energy 0.232763 Eh
Sum of electronic and zero-point Energies -2082.233303 Eh
Sum of electronic and thermal Energies -2082.206210 Eh
Sum of electronic and thermal Enthalpies -2082.205265 Eh
Sum of electronic and thermal Free Energies -2082.293570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 6.6001 -5.4867 8.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6533 -151.8292 -165.3893 4.4558 2.8691 -2.3761

JOB |

Energies

Energy Value Units
SCF Done: -2082.52633303 Eh

Energy Value Units
HF -2082.526333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 6.6001 -5.4867 8.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6533 -151.8292 -165.3893 4.4558 2.8691 -2.3761

JOB |

Energies

Energy Value Units
SCF Done: -2082.52633303 Eh

Energy Value Units
HF -2082.526333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 6.6001 -5.4867 8.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6533 -151.8292 -165.3893 4.4558 2.8691 -2.3761

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.62193951 Eh

Energy Value Units
HF -2082.6219395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 6.5384 -5.5124 8.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0397 -151.2223 -164.1750 4.4413 2.8485 -2.5208

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