GENERAL INFO

Title: Temephos_CONF304_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387826
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20O6P2S3
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: -2950.97878196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9878 -2.6605 -6.0094 7.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8893 -189.7294 -189.9309 7.7401 -38.3754 12.0959

JOB |

Energies

Energy Value Units
SCF Done: -2950.97878196 Eh
Zero-point correction 0.347373 Eh
Thermal correction to Energy 0.378133 Eh
Thermal correction to Enthalpy 0.379077 Eh
Thermal correction to Gibbs Free Energy 0.278100 Eh
Sum of electronic and zero-point Energies -2950.631409 Eh
Sum of electronic and thermal Energies -2950.600649 Eh
Sum of electronic and thermal Enthalpies -2950.599705 Eh
Sum of electronic and thermal Free Energies -2950.700682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9878 -2.6605 -6.0094 7.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8893 -189.7294 -189.9309 7.7401 -38.3754 12.0959

JOB |

Energies

Energy Value Units
SCF Done: -2950.97878197 Eh

Energy Value Units
HF -2950.978782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9878 -2.6605 -6.0094 7.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8893 -189.7294 -189.9309 7.7401 -38.3754 12.0959

JOB |

Energies

Energy Value Units
SCF Done: -2950.97878197 Eh

Energy Value Units
HF -2950.978782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9878 -2.6605 -6.0094 7.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8893 -189.7294 -189.9309 7.7401 -38.3754 12.0959

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.14042464 Eh

Energy Value Units
HF -2951.1404246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1873 -2.7203 -6.1169 7.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9583 -188.9395 -188.9840 5.6365 -37.0381 11.7943

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