GENERAL INFO

Title: flumetsulam_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431359
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: -1485.05989398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6990 8.0897 5.8923 13.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7614 -134.9337 -136.7112 -15.9676 2.4274 -3.4013

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Energies

Energy Value Units
SCF Done: -1485.05989398 Eh
Zero-point correction 0.211505 Eh
Thermal correction to Energy 0.229920 Eh
Thermal correction to Enthalpy 0.230864 Eh
Thermal correction to Gibbs Free Energy 0.162807 Eh
Sum of electronic and zero-point Energies -1484.848389 Eh
Sum of electronic and thermal Energies -1484.829974 Eh
Sum of electronic and thermal Enthalpies -1484.829030 Eh
Sum of electronic and thermal Free Energies -1484.897087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6990 8.0897 5.8923 13.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7614 -134.9337 -136.7112 -15.9676 2.4274 -3.4013

JOB |

Energies

Energy Value Units
SCF Done: -1485.05989398 Eh

Energy Value Units
HF -1485.059894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6990 8.0897 5.8923 13.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7614 -134.9337 -136.7112 -15.9676 2.4274 -3.4013

JOB |

Energies

Energy Value Units
SCF Done: -1485.05989398 Eh

Energy Value Units
HF -1485.059894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6990 8.0897 5.8923 13.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7614 -134.9337 -136.7112 -15.9676 2.4274 -3.4013

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1485.18752054 Eh

Energy Value Units
HF -1485.1875205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4224 7.7595 5.8185 13.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3932 -134.1248 -135.4736 -14.9908 2.3856 -3.5004

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