GENERAL INFO

Title: Cadusafos_CONF571_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388741
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H23O2PS2
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: -1683.47311080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 -3.5260 -5.0444 6.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0998 -110.2950 -125.3564 3.0350 -4.6242 -6.9619

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Energies

Energy Value Units
SCF Done: -1683.47311080 Eh
Zero-point correction 0.324232 Eh
Thermal correction to Energy 0.345494 Eh
Thermal correction to Enthalpy 0.346438 Eh
Thermal correction to Gibbs Free Energy 0.272121 Eh
Sum of electronic and zero-point Energies -1683.148879 Eh
Sum of electronic and thermal Energies -1683.127617 Eh
Sum of electronic and thermal Enthalpies -1683.126672 Eh
Sum of electronic and thermal Free Energies -1683.200990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 -3.5260 -5.0444 6.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0998 -110.2950 -125.3564 3.0350 -4.6242 -6.9619

JOB |

Energies

Energy Value Units
SCF Done: -1683.47311080 Eh

Energy Value Units
HF -1683.4731108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 -3.5260 -5.0444 6.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0998 -110.2950 -125.3564 3.0350 -4.6242 -6.9619

JOB |

Energies

Energy Value Units
SCF Done: -1683.47311080 Eh

Energy Value Units
HF -1683.4731108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 -3.5260 -5.0444 6.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0998 -110.2950 -125.3564 3.0350 -4.6242 -6.9619

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1683.54799036 Eh

Energy Value Units
HF -1683.5479904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4892 -3.5845 -4.9965 6.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6163 -109.9277 -124.5255 2.8501 -4.6266 -6.8513

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