GENERAL INFO

Title: Phosmet_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388026
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

JOB |

Energies

Energy Value Units
SCF Done: -1920.21812137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6293 -4.3784 0.1201 9.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7997 -133.3499 -130.9117 -3.8798 17.2071 -6.6899

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Energies

Energy Value Units
SCF Done: -1920.21812137 Eh
Zero-point correction 0.224625 Eh
Thermal correction to Energy 0.243963 Eh
Thermal correction to Enthalpy 0.244908 Eh
Thermal correction to Gibbs Free Energy 0.175927 Eh
Sum of electronic and zero-point Energies -1919.993496 Eh
Sum of electronic and thermal Energies -1919.974158 Eh
Sum of electronic and thermal Enthalpies -1919.973214 Eh
Sum of electronic and thermal Free Energies -1920.042195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6293 -4.3784 0.1201 9.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7997 -133.3499 -130.9117 -3.8798 17.2072 -6.6899

JOB |

Energies

Energy Value Units
SCF Done: -1920.21812137 Eh

Energy Value Units
HF -1920.2181214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6293 -4.3784 0.1201 9.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7997 -133.3499 -130.9117 -3.8798 17.2071 -6.6899

JOB |

Energies

Energy Value Units
SCF Done: -1920.21812137 Eh

Energy Value Units
HF -1920.2181214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6293 -4.3784 0.1201 9.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7997 -133.3499 -130.9117 -3.8798 17.2071 -6.6899

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.31197259 Eh

Energy Value Units
HF -1920.3119726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5514 -4.3004 -0.0707 9.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1567 -132.7156 -130.2770 -4.0252 17.3383 -6.7172

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