GENERAL INFO

Title: Sulfotep_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387854
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: -2172.62311749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9937 4.4414 5.8348 7.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0892 -135.3650 -132.3975 20.8994 -1.1416 -4.6253

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Energies

Energy Value Units
SCF Done: -2172.62311749 Eh
Zero-point correction 0.295525 Eh
Thermal correction to Energy 0.318537 Eh
Thermal correction to Enthalpy 0.319481 Eh
Thermal correction to Gibbs Free Energy 0.240962 Eh
Sum of electronic and zero-point Energies -2172.327592 Eh
Sum of electronic and thermal Energies -2172.304581 Eh
Sum of electronic and thermal Enthalpies -2172.303637 Eh
Sum of electronic and thermal Free Energies -2172.382156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9937 4.4414 5.8348 7.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0892 -135.3650 -132.3975 20.8994 -1.1416 -4.6253

JOB |

Energies

Energy Value Units
SCF Done: -2172.62311749 Eh

Energy Value Units
HF -2172.6231175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9937 4.4414 5.8348 7.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0892 -135.3650 -132.3975 20.8994 -1.1416 -4.6253

JOB |

Energies

Energy Value Units
SCF Done: -2172.62311749 Eh

Energy Value Units
HF -2172.6231175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9937 4.4414 5.8348 7.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0892 -135.3650 -132.3975 20.8994 -1.1416 -4.6253

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2172.74548725 Eh

Energy Value Units
HF -2172.7454873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8286 4.3997 5.8845 7.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9840 -135.1435 -131.3864 20.6593 -1.6732 -4.0751

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