GENERAL INFO

Title: dithiopyr_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378849
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2082.53473210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 5.5751 -4.7628 7.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3819 -155.2759 -163.5716 2.0239 3.1302 -3.8645

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Energies

Energy Value Units
SCF Done: -2082.53473210 Eh
Zero-point correction 0.293222 Eh
Thermal correction to Energy 0.320354 Eh
Thermal correction to Enthalpy 0.321298 Eh
Thermal correction to Gibbs Free Energy 0.232919 Eh
Sum of electronic and zero-point Energies -2082.241510 Eh
Sum of electronic and thermal Energies -2082.214378 Eh
Sum of electronic and thermal Enthalpies -2082.213434 Eh
Sum of electronic and thermal Free Energies -2082.301813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 5.5751 -4.7628 7.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3819 -155.2759 -163.5716 2.0239 3.1302 -3.8645

JOB |

Energies

Energy Value Units
SCF Done: -2082.53473210 Eh

Energy Value Units
HF -2082.5347321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 5.5751 -4.7628 7.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3819 -155.2759 -163.5716 2.0239 3.1302 -3.8645

JOB |

Energies

Energy Value Units
SCF Done: -2082.53473210 Eh

Energy Value Units
HF -2082.5347321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 5.5751 -4.7628 7.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3819 -155.2759 -163.5716 2.0239 3.1302 -3.8645

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2082.63058896 Eh

Energy Value Units
HF -2082.630589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1418 5.4817 -4.7712 7.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8135 -154.6977 -162.3912 2.0380 3.1092 -3.9436

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