GENERAL INFO

Title: Omethoate_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388133
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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: -1293.29505862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0211 2.5785 -0.3472 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9151 -77.2412 -93.5721 -10.2501 26.1751 5.2531

JOB |

Energies

Energy Value Units
SCF Done: -1293.29505862 Eh
Zero-point correction 0.185174 Eh
Thermal correction to Energy 0.201139 Eh
Thermal correction to Enthalpy 0.202083 Eh
Thermal correction to Gibbs Free Energy 0.139749 Eh
Sum of electronic and zero-point Energies -1293.109884 Eh
Sum of electronic and thermal Energies -1293.093919 Eh
Sum of electronic and thermal Enthalpies -1293.092975 Eh
Sum of electronic and thermal Free Energies -1293.155310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0211 2.5785 -0.3472 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9151 -77.2412 -93.5721 -10.2501 26.1751 5.2531

JOB |

Energies

Energy Value Units
SCF Done: -1293.29505862 Eh

Energy Value Units
HF -1293.2950586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0211 2.5785 -0.3472 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9151 -77.2412 -93.5721 -10.2501 26.1751 5.2531

JOB |

Energies

Energy Value Units
SCF Done: -1293.29505862 Eh

Energy Value Units
HF -1293.2950586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0211 2.5785 -0.3472 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9151 -77.2412 -93.5721 -10.2501 26.1751 5.2531

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.37323520 Eh

Energy Value Units
HF -1293.3732352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0535 2.3930 -0.2855 3.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4554 -76.8451 -92.8379 -10.3657 25.8683 5.2149

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