GENERAL INFO

Title: flumetsulam_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431357
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7663 14.0688 1.8554 16.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8355 -136.0786 -132.6110 -2.3034 18.2568 4.3356

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Energies

Energy Value Units
SCF Done: -1485.06534103 Eh
Zero-point correction 0.211363 Eh
Thermal correction to Energy 0.229743 Eh
Thermal correction to Enthalpy 0.230687 Eh
Thermal correction to Gibbs Free Energy 0.162966 Eh
Sum of electronic and zero-point Energies -1484.853978 Eh
Sum of electronic and thermal Energies -1484.835598 Eh
Sum of electronic and thermal Enthalpies -1484.834654 Eh
Sum of electronic and thermal Free Energies -1484.902376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7663 14.0688 1.8554 16.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8355 -136.0786 -132.6110 -2.3034 18.2568 4.3356

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534102 Eh

Energy Value Units
HF -1485.065341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7663 14.0688 1.8554 16.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8355 -136.0786 -132.6110 -2.3034 18.2568 4.3356

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534103 Eh

Energy Value Units
HF -1485.065341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7663 14.0688 1.8554 16.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8355 -136.0786 -132.6110 -2.3034 18.2568 4.3356

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1485.19218692 Eh

Energy Value Units
HF -1485.1921869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5437 13.6239 1.7473 15.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0964 -135.2835 -131.4461 -1.6243 17.8511 4.3388

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