GENERAL INFO

Title: Disulfoton_CONF909_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388507
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: -2003.03099796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7061 -1.3739 0.7474 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6888 -97.7588 -119.5599 -1.0025 1.7159 -1.1018

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Energies

Energy Value Units
SCF Done: -2003.03099796 Eh
Zero-point correction 0.271288 Eh
Thermal correction to Energy 0.291032 Eh
Thermal correction to Enthalpy 0.291976 Eh
Thermal correction to Gibbs Free Energy 0.221100 Eh
Sum of electronic and zero-point Energies -2002.759710 Eh
Sum of electronic and thermal Energies -2002.739966 Eh
Sum of electronic and thermal Enthalpies -2002.739022 Eh
Sum of electronic and thermal Free Energies -2002.809898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7061 -1.3739 0.7474 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6888 -97.7588 -119.5599 -1.0025 1.7159 -1.1018

JOB |

Energies

Energy Value Units
SCF Done: -2003.03099796 Eh

Energy Value Units
HF -2003.030998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7061 -1.3739 0.7474 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6888 -97.7588 -119.5599 -1.0025 1.7159 -1.1018

JOB |

Energies

Energy Value Units
SCF Done: -2003.03099796 Eh

Energy Value Units
HF -2003.030998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7061 -1.3739 0.7474 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6888 -97.7588 -119.5599 -1.0025 1.7159 -1.1018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2003.10764656 Eh

Energy Value Units
HF -2003.1076466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8178 -1.3746 0.8451 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0475 -97.8834 -118.4858 -0.9959 1.8014 -1.1067

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