GENERAL INFO

Title: Phenthoate_CONF251_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388069
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17O4PS2
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: -1906.56121309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6599 1.7190 3.6737 4.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7361 -139.3383 -135.1947 -27.0278 6.4115 -6.5698

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Energies

Energy Value Units
SCF Done: -1906.56121309 Eh
Zero-point correction 0.279575 Eh
Thermal correction to Energy 0.301634 Eh
Thermal correction to Enthalpy 0.302578 Eh
Thermal correction to Gibbs Free Energy 0.225159 Eh
Sum of electronic and zero-point Energies -1906.281638 Eh
Sum of electronic and thermal Energies -1906.259579 Eh
Sum of electronic and thermal Enthalpies -1906.258635 Eh
Sum of electronic and thermal Free Energies -1906.336054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6599 1.7190 3.6737 4.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7361 -139.3383 -135.1947 -27.0278 6.4115 -6.5698

JOB |

Energies

Energy Value Units
SCF Done: -1906.56121309 Eh

Energy Value Units
HF -1906.5612131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6599 1.7190 3.6737 4.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7361 -139.3383 -135.1947 -27.0278 6.4115 -6.5698

JOB |

Energies

Energy Value Units
SCF Done: -1906.56121309 Eh

Energy Value Units
HF -1906.5612131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6599 1.7190 3.6737 4.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7361 -139.3383 -135.1947 -27.0278 6.4115 -6.5698

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1906.65434112 Eh

Energy Value Units
HF -1906.6543411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5743 1.7032 3.8909 4.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7283 -139.2958 -133.9694 -26.6834 5.9177 -6.5908

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