GENERAL INFO

Title: Cadusafos_CONF575_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388740
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: -1683.47341680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -3.4277 -5.6806 6.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9687 -111.2560 -127.1142 3.7921 -3.5672 -6.1777

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Energies

Energy Value Units
SCF Done: -1683.47341680 Eh
Zero-point correction 0.324255 Eh
Thermal correction to Energy 0.345544 Eh
Thermal correction to Enthalpy 0.346488 Eh
Thermal correction to Gibbs Free Energy 0.272151 Eh
Sum of electronic and zero-point Energies -1683.149161 Eh
Sum of electronic and thermal Energies -1683.127873 Eh
Sum of electronic and thermal Enthalpies -1683.126929 Eh
Sum of electronic and thermal Free Energies -1683.201266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -3.4277 -5.6806 6.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9687 -111.2560 -127.1142 3.7921 -3.5672 -6.1777

JOB |

Energies

Energy Value Units
SCF Done: -1683.47341680 Eh

Energy Value Units
HF -1683.4734168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -3.4277 -5.6806 6.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9687 -111.2560 -127.1142 3.7921 -3.5672 -6.1777

JOB |

Energies

Energy Value Units
SCF Done: -1683.47341680 Eh

Energy Value Units
HF -1683.4734168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -3.4277 -5.6806 6.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9687 -111.2560 -127.1142 3.7921 -3.5672 -6.1777

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.54826829 Eh

Energy Value Units
HF -1683.5482683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6264 -3.5097 -5.6122 6.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5437 -110.8912 -126.2297 3.5442 -3.5444 -6.1246

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