GENERAL INFO

Title: Omethoate_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388135
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: -1293.29449260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0807 3.2836 3.8096 5.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5698 -73.1683 -96.1685 -10.5916 -10.7464 -6.9828

JOB |

Energies

Energy Value Units
SCF Done: -1293.29449260 Eh
Zero-point correction 0.185832 Eh
Thermal correction to Energy 0.201492 Eh
Thermal correction to Enthalpy 0.202436 Eh
Thermal correction to Gibbs Free Energy 0.141969 Eh
Sum of electronic and zero-point Energies -1293.108661 Eh
Sum of electronic and thermal Energies -1293.093000 Eh
Sum of electronic and thermal Enthalpies -1293.092056 Eh
Sum of electronic and thermal Free Energies -1293.152524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0807 3.2836 3.8096 5.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5698 -73.1683 -96.1685 -10.5916 -10.7464 -6.9828

JOB |

Energies

Energy Value Units
SCF Done: -1293.29449260 Eh

Energy Value Units
HF -1293.2944926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0807 3.2836 3.8096 5.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5698 -73.1683 -96.1685 -10.5916 -10.7464 -6.9829

JOB |

Energies

Energy Value Units
SCF Done: -1293.29449260 Eh

Energy Value Units
HF -1293.2944926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0807 3.2836 3.8096 5.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5698 -73.1683 -96.1685 -10.5916 -10.7464 -6.9829

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.37290598 Eh

Energy Value Units
HF -1293.372906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0480 3.2236 3.5411 5.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2569 -73.1115 -95.0091 -10.3830 -11.1248 -6.9497

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