GENERAL INFO

Title: Phorate_CONF777_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388056
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
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: -1963.69657687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 7.1767 2.0805 7.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2079 -113.2602 -103.4498 -6.7488 -6.2826 -7.3839

JOB |

Energies

Energy Value Units
SCF Done: -1963.69657687 Eh
Zero-point correction 0.242362 Eh
Thermal correction to Energy 0.260722 Eh
Thermal correction to Enthalpy 0.261666 Eh
Thermal correction to Gibbs Free Energy 0.194173 Eh
Sum of electronic and zero-point Energies -1963.454215 Eh
Sum of electronic and thermal Energies -1963.435855 Eh
Sum of electronic and thermal Enthalpies -1963.434911 Eh
Sum of electronic and thermal Free Energies -1963.502404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 7.1767 2.0805 7.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2079 -113.2602 -103.4498 -6.7488 -6.2826 -7.3839

JOB |

Energies

Energy Value Units
SCF Done: -1963.69657687 Eh

Energy Value Units
HF -1963.6965769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 7.1767 2.0805 7.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2079 -113.2602 -103.4498 -6.7488 -6.2826 -7.3839

JOB |

Energies

Energy Value Units
SCF Done: -1963.69657687 Eh

Energy Value Units
HF -1963.6965769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 7.1767 2.0805 7.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2079 -113.2602 -103.4498 -6.7488 -6.2826 -7.3839

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1963.77081653 Eh

Energy Value Units
HF -1963.7708165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1449 7.0783 2.1770 7.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6684 -112.4601 -102.8722 -6.6913 -6.3836 -7.4130

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