GENERAL INFO

Title: Phenthoate_CONF329_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388068
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

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Energies

Energy Value Units
SCF Done: -1906.56291305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9201 -3.3134 -4.0417 6.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9759 -127.4831 -127.7885 -14.8922 1.9586 -9.2789

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Energies

Energy Value Units
SCF Done: -1906.56291305 Eh
Zero-point correction 0.279782 Eh
Thermal correction to Energy 0.301771 Eh
Thermal correction to Enthalpy 0.302715 Eh
Thermal correction to Gibbs Free Energy 0.225396 Eh
Sum of electronic and zero-point Energies -1906.283131 Eh
Sum of electronic and thermal Energies -1906.261142 Eh
Sum of electronic and thermal Enthalpies -1906.260198 Eh
Sum of electronic and thermal Free Energies -1906.337517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9201 -3.3134 -4.0417 6.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9759 -127.4831 -127.7885 -14.8922 1.9586 -9.2789

JOB |

Energies

Energy Value Units
SCF Done: -1906.56291305 Eh

Energy Value Units
HF -1906.562913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9201 -3.3134 -4.0417 6.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9759 -127.4831 -127.7885 -14.8922 1.9586 -9.2789

JOB |

Energies

Energy Value Units
SCF Done: -1906.56291305 Eh

Energy Value Units
HF -1906.562913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9201 -3.3134 -4.0417 6.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9759 -127.4831 -127.7885 -14.8922 1.9586 -9.2789

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1906.65580641 Eh

Energy Value Units
HF -1906.6558064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8474 -3.4501 -4.1987 6.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6501 -127.0882 -127.3187 -15.1050 1.5258 -8.5107

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