GENERAL INFO

Title: Phosmet_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388029
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H12NO4PS2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1920.22288297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2719 -4.0944 0.1359 9.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5022 -133.8489 -130.3429 -2.7409 16.4640 -5.9113

JOB |

Energies

Energy Value Units
SCF Done: -1920.22288297 Eh
Zero-point correction 0.224498 Eh
Thermal correction to Energy 0.243971 Eh
Thermal correction to Enthalpy 0.244915 Eh
Thermal correction to Gibbs Free Energy 0.175424 Eh
Sum of electronic and zero-point Energies -1919.998385 Eh
Sum of electronic and thermal Energies -1919.978912 Eh
Sum of electronic and thermal Enthalpies -1919.977968 Eh
Sum of electronic and thermal Free Energies -1920.047459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2719 -4.0944 0.1359 9.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5022 -133.8489 -130.3429 -2.7409 16.4640 -5.9113

JOB |

Energies

Energy Value Units
SCF Done: -1920.22288297 Eh

Energy Value Units
HF -1920.222883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2719 -4.0944 0.1359 9.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5022 -133.8489 -130.3429 -2.7409 16.4640 -5.9113

JOB |

Energies

Energy Value Units
SCF Done: -1920.22288297 Eh

Energy Value Units
HF -1920.222883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2719 -4.0944 0.1359 9.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5022 -133.8489 -130.3429 -2.7409 16.4640 -5.9113

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1920.31714960 Eh

Energy Value Units
HF -1920.3171496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1774 -4.0103 -0.0421 9.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8138 -133.2021 -129.7269 -2.8933 16.5807 -5.9183

Report data Creative Commons License
This HTML file Creative Commons License