GENERAL INFO

Title: flumetsulam_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431354
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: -1485.06464614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4240 8.6540 6.5588 15.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6165 -135.0940 -136.8593 -17.1570 2.7605 -3.3996

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Energies

Energy Value Units
SCF Done: -1485.06464614 Eh
Zero-point correction 0.211161 Eh
Thermal correction to Energy 0.229637 Eh
Thermal correction to Enthalpy 0.230581 Eh
Thermal correction to Gibbs Free Energy 0.162159 Eh
Sum of electronic and zero-point Energies -1484.853485 Eh
Sum of electronic and thermal Energies -1484.835009 Eh
Sum of electronic and thermal Enthalpies -1484.834065 Eh
Sum of electronic and thermal Free Energies -1484.902487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4240 8.6540 6.5588 15.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6165 -135.0940 -136.8593 -17.1570 2.7605 -3.3997

JOB |

Energies

Energy Value Units
SCF Done: -1485.06464614 Eh

Energy Value Units
HF -1485.0646461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4240 8.6540 6.5588 15.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6165 -135.0940 -136.8593 -17.1570 2.7605 -3.3996

JOB |

Energies

Energy Value Units
SCF Done: -1485.06464614 Eh

Energy Value Units
HF -1485.0646461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4240 8.6540 6.5588 15.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6165 -135.0940 -136.8593 -17.1570 2.7605 -3.3997

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1485.19148759 Eh

Energy Value Units
HF -1485.1914876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1364 8.3030 6.4918 14.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1715 -134.2600 -135.6235 -16.1568 2.7313 -3.4866

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