GENERAL INFO

Title: Cadusafos_CONF826_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388739
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: -1683.47329087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 -0.4761 7.5491 7.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3798 -111.7925 -130.9752 0.8488 0.0176 7.7228

JOB |

Energies

Energy Value Units
SCF Done: -1683.47329087 Eh
Zero-point correction 0.323974 Eh
Thermal correction to Energy 0.345224 Eh
Thermal correction to Enthalpy 0.346169 Eh
Thermal correction to Gibbs Free Energy 0.271814 Eh
Sum of electronic and zero-point Energies -1683.149317 Eh
Sum of electronic and thermal Energies -1683.128066 Eh
Sum of electronic and thermal Enthalpies -1683.127122 Eh
Sum of electronic and thermal Free Energies -1683.201477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 -0.4761 7.5491 7.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3798 -111.7925 -130.9752 0.8488 0.0176 7.7228

JOB |

Energies

Energy Value Units
SCF Done: -1683.47329087 Eh

Energy Value Units
HF -1683.4732909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 -0.4761 7.5491 7.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3798 -111.7925 -130.9752 0.8488 0.0176 7.7228

JOB |

Energies

Energy Value Units
SCF Done: -1683.47329087 Eh

Energy Value Units
HF -1683.4732909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 -0.4761 7.5491 7.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3798 -111.7925 -130.9752 0.8488 0.0176 7.7228

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.54826863 Eh

Energy Value Units
HF -1683.5482686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4461 -0.5417 7.5534 7.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9059 -111.4096 -130.1118 0.8951 -0.1211 7.6136

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