GENERAL INFO

Title: Sulfotep_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387853
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H20O5P2S2
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: -2172.62322289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4870 3.0819 -6.6670 7.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7509 -131.9371 -132.8711 -20.7908 4.2469 3.9891

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Energies

Energy Value Units
SCF Done: -2172.62322289 Eh
Zero-point correction 0.295259 Eh
Thermal correction to Energy 0.318364 Eh
Thermal correction to Enthalpy 0.319308 Eh
Thermal correction to Gibbs Free Energy 0.240296 Eh
Sum of electronic and zero-point Energies -2172.327964 Eh
Sum of electronic and thermal Energies -2172.304859 Eh
Sum of electronic and thermal Enthalpies -2172.303915 Eh
Sum of electronic and thermal Free Energies -2172.382927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4870 3.0819 -6.6670 7.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7509 -131.9371 -132.8711 -20.7908 4.2469 3.9891

JOB |

Energies

Energy Value Units
SCF Done: -2172.62322289 Eh

Energy Value Units
HF -2172.6232229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4870 3.0820 -6.6670 7.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7509 -131.9371 -132.8711 -20.7908 4.2469 3.9891

JOB |

Energies

Energy Value Units
SCF Done: -2172.62322289 Eh

Energy Value Units
HF -2172.6232229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4870 3.0820 -6.6670 7.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7509 -131.9371 -132.8711 -20.7908 4.2469 3.9891

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2172.74553584 Eh

Energy Value Units
HF -2172.7455358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3200 3.0146 -6.6962 7.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5836 -131.9734 -131.7058 -20.6966 3.6750 3.6854

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