GENERAL INFO

Title: flumetsulam_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431363
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9F2N5O2S
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: -1485.06031275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9967 13.2156 1.6354 15.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4974 -135.9740 -132.7158 1.5873 -16.5854 4.2676

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Energies

Energy Value Units
SCF Done: -1485.06031275 Eh
Zero-point correction 0.211553 Eh
Thermal correction to Energy 0.229931 Eh
Thermal correction to Enthalpy 0.230875 Eh
Thermal correction to Gibbs Free Energy 0.163065 Eh
Sum of electronic and zero-point Energies -1484.848760 Eh
Sum of electronic and thermal Energies -1484.830382 Eh
Sum of electronic and thermal Enthalpies -1484.829437 Eh
Sum of electronic and thermal Free Energies -1484.897248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9967 13.2156 1.6354 15.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4974 -135.9740 -132.7158 1.5873 -16.5854 4.2676

JOB |

Energies

Energy Value Units
SCF Done: -1485.06031275 Eh

Energy Value Units
HF -1485.0603127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9967 13.2156 1.6354 15.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4974 -135.9740 -132.7158 1.5873 -16.5854 4.2676

JOB |

Energies

Energy Value Units
SCF Done: -1485.06031275 Eh

Energy Value Units
HF -1485.0603127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9967 13.2156 1.6354 15.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4974 -135.9740 -132.7158 1.5873 -16.5854 4.2676

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1485.18801915 Eh

Energy Value Units
HF -1485.1880191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7950 12.7827 1.5301 14.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8368 -135.2047 -131.5521 0.9610 -16.1815 4.2714

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