GENERAL INFO

Title: folpet_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400514
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H4Cl3NO2S
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: -2329.62278805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0054 -0.0002 1.6591 7.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4240 -129.9344 -119.2976 0.0013 -6.2174 -0.0002

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Energies

Energy Value Units
SCF Done: -2329.62278805 Eh
Zero-point correction 0.114473 Eh
Thermal correction to Energy 0.128959 Eh
Thermal correction to Enthalpy 0.129903 Eh
Thermal correction to Gibbs Free Energy 0.070777 Eh
Sum of electronic and zero-point Energies -2329.508315 Eh
Sum of electronic and thermal Energies -2329.493829 Eh
Sum of electronic and thermal Enthalpies -2329.492885 Eh
Sum of electronic and thermal Free Energies -2329.552011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0054 -0.0002 1.6591 7.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4240 -129.9344 -119.2976 0.0013 -6.2174 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2329.62278805 Eh

Energy Value Units
HF -2329.6227881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0054 -0.0002 1.6591 7.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4240 -129.9344 -119.2976 0.0013 -6.2174 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2329.62278805 Eh

Energy Value Units
HF -2329.6227881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0054 -0.0002 1.6591 7.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4240 -129.9344 -119.2976 0.0013 -6.2174 -0.0002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2329.68610638 Eh

Energy Value Units
HF -2329.6861064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9596 -0.0002 1.6899 7.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7169 -129.3051 -118.5487 0.0014 -6.0449 -0.0002

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