GENERAL INFO

Title: Phorate_CONF788_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388055
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: -1963.69705468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0127 1.8383 6.0248 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8517 -94.7412 -116.9922 -0.6967 7.2585 -7.4148

JOB |

Energies

Energy Value Units
SCF Done: -1963.69705468 Eh
Zero-point correction 0.242006 Eh
Thermal correction to Energy 0.259601 Eh
Thermal correction to Enthalpy 0.260545 Eh
Thermal correction to Gibbs Free Energy 0.195175 Eh
Sum of electronic and zero-point Energies -1963.455049 Eh
Sum of electronic and thermal Energies -1963.437454 Eh
Sum of electronic and thermal Enthalpies -1963.436509 Eh
Sum of electronic and thermal Free Energies -1963.501880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0127 1.8383 6.0248 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8517 -94.7412 -116.9922 -0.6967 7.2585 -7.4148

JOB |

Energies

Energy Value Units
SCF Done: -1963.69705468 Eh

Energy Value Units
HF -1963.6970547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0127 1.8383 6.0248 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8517 -94.7412 -116.9921 -0.6967 7.2585 -7.4148

JOB |

Energies

Energy Value Units
SCF Done: -1963.69705468 Eh

Energy Value Units
HF -1963.6970547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0127 1.8383 6.0248 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8517 -94.7412 -116.9921 -0.6967 7.2585 -7.4148

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1963.77084615 Eh

Energy Value Units
HF -1963.7708461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1637 1.8989 5.9612 6.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2869 -94.5307 -116.1590 -0.8094 7.2870 -7.2230

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