GENERAL INFO

Title: Vamidothion_CONF226_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387720
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H18NO4PS2
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: -1809.50238032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6620 -0.4565 5.3518 11.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0904 -115.2402 -113.9046 -2.3726 -6.4471 7.3652

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Energies

Energy Value Units
SCF Done: -1809.50238032 Eh
Zero-point correction 0.272368 Eh
Thermal correction to Energy 0.293591 Eh
Thermal correction to Enthalpy 0.294535 Eh
Thermal correction to Gibbs Free Energy 0.220731 Eh
Sum of electronic and zero-point Energies -1809.230012 Eh
Sum of electronic and thermal Energies -1809.208789 Eh
Sum of electronic and thermal Enthalpies -1809.207845 Eh
Sum of electronic and thermal Free Energies -1809.281650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6620 -0.4565 5.3518 11.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0904 -115.2402 -113.9047 -2.3726 -6.4471 7.3652

JOB |

Energies

Energy Value Units
SCF Done: -1809.50238032 Eh

Energy Value Units
HF -1809.5023803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6620 -0.4565 5.3518 11.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0904 -115.2402 -113.9046 -2.3726 -6.4471 7.3652

JOB |

Energies

Energy Value Units
SCF Done: -1809.50238032 Eh

Energy Value Units
HF -1809.5023803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6620 -0.4565 5.3518 11.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0904 -115.2402 -113.9046 -2.3726 -6.4471 7.3652

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1809.59253420 Eh

Energy Value Units
HF -1809.5925342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6716 -0.5138 5.2325 11.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9948 -114.6169 -113.1259 -2.6105 -6.1001 6.9196

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