GENERAL INFO

Title: Fenthion_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388389
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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: -1753.85702439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 -0.7067 -5.7946 5.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0572 -98.2013 -127.9711 -7.9899 14.3775 2.1779

JOB |

Energies

Energy Value Units
SCF Done: -1753.85702439 Eh
Zero-point correction 0.238995 Eh
Thermal correction to Energy 0.258237 Eh
Thermal correction to Enthalpy 0.259181 Eh
Thermal correction to Gibbs Free Energy 0.189131 Eh
Sum of electronic and zero-point Energies -1753.618029 Eh
Sum of electronic and thermal Energies -1753.598788 Eh
Sum of electronic and thermal Enthalpies -1753.597843 Eh
Sum of electronic and thermal Free Energies -1753.667894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 -0.7067 -5.7946 5.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0572 -98.2013 -127.9711 -7.9899 14.3775 2.1779

JOB |

Energies

Energy Value Units
SCF Done: -1753.85702439 Eh

Energy Value Units
HF -1753.8570244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 -0.7067 -5.7946 5.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0572 -98.2013 -127.9711 -7.9899 14.3775 2.1779

JOB |

Energies

Energy Value Units
SCF Done: -1753.85702439 Eh

Energy Value Units
HF -1753.8570244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 -0.7067 -5.7946 5.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0572 -98.2013 -127.9711 -7.9899 14.3775 2.1779

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1753.94662444 Eh

Energy Value Units
HF -1753.9466244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9837 -0.5483 -5.7705 5.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1459 -98.2022 -127.0569 -8.3435 14.2638 2.3066

Report data Creative Commons License
This HTML file Creative Commons License