GENERAL INFO

Title: prothioconazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431961
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15Cl2N3OS
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: -2100.90679738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 -7.1605 -3.5238 7.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6730 -173.4755 -134.9436 30.2876 13.6906 -1.1595

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Energies

Energy Value Units
SCF Done: -2100.90679738 Eh
Zero-point correction 0.275120 Eh
Thermal correction to Energy 0.294507 Eh
Thermal correction to Enthalpy 0.295451 Eh
Thermal correction to Gibbs Free Energy 0.225713 Eh
Sum of electronic and zero-point Energies -2100.631678 Eh
Sum of electronic and thermal Energies -2100.612290 Eh
Sum of electronic and thermal Enthalpies -2100.611346 Eh
Sum of electronic and thermal Free Energies -2100.681084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 -7.1605 -3.5238 7.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6730 -173.4755 -134.9436 30.2876 13.6906 -1.1595

JOB |

Energies

Energy Value Units
SCF Done: -2100.90679738 Eh

Energy Value Units
HF -2100.9067974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 -7.1605 -3.5238 7.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6730 -173.4755 -134.9436 30.2876 13.6906 -1.1595

JOB |

Energies

Energy Value Units
SCF Done: -2100.90679738 Eh

Energy Value Units
HF -2100.9067974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 -7.1605 -3.5238 7.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6730 -173.4755 -134.9436 30.2876 13.6906 -1.1595

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2100.97420782 Eh

Energy Value Units
HF -2100.9742078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 -7.1224 -3.4197 7.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2394 -172.6284 -134.5796 29.6819 13.5895 -1.3240

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