GENERAL INFO

Title: Demeton-S-methyl_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388595
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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: -1601.40219229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6047 1.3149 -0.1964 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0668 -86.4279 -100.1783 -2.0188 1.4870 -4.3195

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Energies

Energy Value Units
SCF Done: -1601.40219229 Eh
Zero-point correction 0.216428 Eh
Thermal correction to Energy 0.233370 Eh
Thermal correction to Enthalpy 0.234315 Eh
Thermal correction to Gibbs Free Energy 0.170127 Eh
Sum of electronic and zero-point Energies -1601.185764 Eh
Sum of electronic and thermal Energies -1601.168822 Eh
Sum of electronic and thermal Enthalpies -1601.167878 Eh
Sum of electronic and thermal Free Energies -1601.232065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6047 1.3149 -0.1964 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0668 -86.4279 -100.1783 -2.0188 1.4870 -4.3195

JOB |

Energies

Energy Value Units
SCF Done: -1601.40219229 Eh

Energy Value Units
HF -1601.4021923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6047 1.3149 -0.1964 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0668 -86.4279 -100.1783 -2.0188 1.4870 -4.3195

JOB |

Energies

Energy Value Units
SCF Done: -1601.40219229 Eh

Energy Value Units
HF -1601.4021923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6047 1.3149 -0.1964 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0668 -86.4279 -100.1783 -2.0188 1.4870 -4.3195

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1601.47976908 Eh

Energy Value Units
HF -1601.4797691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5823 1.2547 -0.4300 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4032 -86.2409 -99.2361 -2.0467 0.9121 -4.2033

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