GENERAL INFO

Title: Phosmet_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388025
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H12NO4PS2
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

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Energies

Energy Value Units
SCF Done: -1920.21812130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6295 -4.3790 0.1199 9.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8022 -133.3506 -130.9128 -3.8779 17.2068 -6.6929

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Energies

Energy Value Units
SCF Done: -1920.21812130 Eh
Zero-point correction 0.224622 Eh
Thermal correction to Energy 0.243963 Eh
Thermal correction to Enthalpy 0.244907 Eh
Thermal correction to Gibbs Free Energy 0.175915 Eh
Sum of electronic and zero-point Energies -1919.993499 Eh
Sum of electronic and thermal Energies -1919.974159 Eh
Sum of electronic and thermal Enthalpies -1919.973214 Eh
Sum of electronic and thermal Free Energies -1920.042206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6295 -4.3790 0.1199 9.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8022 -133.3506 -130.9128 -3.8779 17.2068 -6.6929

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Energies

Energy Value Units
SCF Done: -1920.21812130 Eh

Energy Value Units
HF -1920.2181213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6295 -4.3790 0.1199 9.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8022 -133.3506 -130.9128 -3.8779 17.2068 -6.6929

JOB |

Energies

Energy Value Units
SCF Done: -1920.21812130 Eh

Energy Value Units
HF -1920.2181213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6295 -4.3790 0.1199 9.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8022 -133.3506 -130.9128 -3.8779 17.2068 -6.6929

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.31197238 Eh

Energy Value Units
HF -1920.3119724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5515 -4.3010 -0.0709 9.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1587 -132.7163 -130.2783 -4.0233 17.3382 -6.7201

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