GENERAL INFO

Title: flutianil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402518
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F4N2OS2
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: -2113.37414285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8152 1.6117 9.1230 10.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7434 -173.3833 -182.2098 -2.6449 14.1085 -12.1108

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Energies

Energy Value Units
SCF Done: -2113.37414285 Eh
Zero-point correction 0.295694 Eh
Thermal correction to Energy 0.321286 Eh
Thermal correction to Enthalpy 0.322230 Eh
Thermal correction to Gibbs Free Energy 0.237313 Eh
Sum of electronic and zero-point Energies -2113.078449 Eh
Sum of electronic and thermal Energies -2113.052857 Eh
Sum of electronic and thermal Enthalpies -2113.051912 Eh
Sum of electronic and thermal Free Energies -2113.136830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8152 1.6117 9.1230 10.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7434 -173.3833 -182.2098 -2.6449 14.1085 -12.1108

JOB |

Energies

Energy Value Units
SCF Done: -2113.37414285 Eh

Energy Value Units
HF -2113.3741429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8152 1.6117 9.1230 10.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7434 -173.3833 -182.2098 -2.6449 14.1085 -12.1108

JOB |

Energies

Energy Value Units
SCF Done: -2113.37414285 Eh

Energy Value Units
HF -2113.3741429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8152 1.6117 9.1230 10.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7434 -173.3833 -182.2098 -2.6449 14.1085 -12.1108

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2113.47729984 Eh

Energy Value Units
HF -2113.4772998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7668 1.4465 9.1885 10.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0550 -172.3717 -181.6235 -2.6145 14.3445 -11.8029

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