GENERAL INFO

Title: Disulfoton_CONF1011_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388509
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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: -2003.02949246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6170 -1.0692 -0.7448 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1696 -102.1042 -118.9562 -13.9587 2.1917 -4.6983

JOB |

Energies

Energy Value Units
SCF Done: -2003.02949246 Eh
Zero-point correction 0.271573 Eh
Thermal correction to Energy 0.291050 Eh
Thermal correction to Enthalpy 0.291994 Eh
Thermal correction to Gibbs Free Energy 0.222621 Eh
Sum of electronic and zero-point Energies -2002.757920 Eh
Sum of electronic and thermal Energies -2002.738443 Eh
Sum of electronic and thermal Enthalpies -2002.737499 Eh
Sum of electronic and thermal Free Energies -2002.806871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6170 -1.0692 -0.7448 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1696 -102.1043 -118.9562 -13.9587 2.1917 -4.6983

JOB |

Energies

Energy Value Units
SCF Done: -2003.02949246 Eh

Energy Value Units
HF -2003.0294925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6170 -1.0692 -0.7448 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1696 -102.1042 -118.9562 -13.9587 2.1917 -4.6983

JOB |

Energies

Energy Value Units
SCF Done: -2003.02949246 Eh

Energy Value Units
HF -2003.0294925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6170 -1.0692 -0.7448 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1696 -102.1042 -118.9562 -13.9587 2.1917 -4.6983

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2003.10597286 Eh

Energy Value Units
HF -2003.1059729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7424 -1.0650 -0.8410 3.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6655 -102.1302 -117.9359 -13.7302 1.9850 -4.4347

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