GENERAL INFO

Title: dithiopyr_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378847
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

JOB |

Energies

Energy Value Units
SCF Done: -2082.53364139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 -7.8227 -2.7314 8.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1019 -168.7989 -161.8774 2.1083 4.8548 9.3290

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Energies

Energy Value Units
SCF Done: -2082.53364139 Eh
Zero-point correction 0.293277 Eh
Thermal correction to Energy 0.320380 Eh
Thermal correction to Enthalpy 0.321324 Eh
Thermal correction to Gibbs Free Energy 0.232867 Eh
Sum of electronic and zero-point Energies -2082.240364 Eh
Sum of electronic and thermal Energies -2082.213261 Eh
Sum of electronic and thermal Enthalpies -2082.212317 Eh
Sum of electronic and thermal Free Energies -2082.300775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 -7.8227 -2.7314 8.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1019 -168.7989 -161.8774 2.1083 4.8548 9.3290

JOB |

Energies

Energy Value Units
SCF Done: -2082.53364139 Eh

Energy Value Units
HF -2082.5336414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 -7.8227 -2.7314 8.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1019 -168.7989 -161.8774 2.1083 4.8548 9.3290

JOB |

Energies

Energy Value Units
SCF Done: -2082.53364139 Eh

Energy Value Units
HF -2082.5336414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 -7.8227 -2.7314 8.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1019 -168.7989 -161.8774 2.1083 4.8548 9.3290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.62937036 Eh

Energy Value Units
HF -2082.6293704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7848 -7.6475 -2.8266 8.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9426 -167.6322 -160.8551 2.0538 4.6381 9.1580

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