GENERAL INFO

Title: Dimethoate_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388556
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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: -1616.25612071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4774 -2.1879 -5.7789 6.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4979 -80.1128 -98.3431 9.5636 -8.0393 4.3165

JOB |

Energies

Energy Value Units
SCF Done: -1616.25612071 Eh
Zero-point correction 0.183976 Eh
Thermal correction to Energy 0.199140 Eh
Thermal correction to Enthalpy 0.200084 Eh
Thermal correction to Gibbs Free Energy 0.141224 Eh
Sum of electronic and zero-point Energies -1616.072145 Eh
Sum of electronic and thermal Energies -1616.056981 Eh
Sum of electronic and thermal Enthalpies -1616.056037 Eh
Sum of electronic and thermal Free Energies -1616.114897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4774 -2.1879 -5.7789 6.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4979 -80.1128 -98.3431 9.5636 -8.0393 4.3165

JOB |

Energies

Energy Value Units
SCF Done: -1616.25612071 Eh

Energy Value Units
HF -1616.2561207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4774 -2.1879 -5.7789 6.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4978 -80.1128 -98.3431 9.5636 -8.0393 4.3165

JOB |

Energies

Energy Value Units
SCF Done: -1616.25612071 Eh

Energy Value Units
HF -1616.2561207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4774 -2.1879 -5.7789 6.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4978 -80.1128 -98.3431 9.5636 -8.0393 4.3165

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1616.32981375 Eh

Energy Value Units
HF -1616.3298138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5635 -2.1595 -5.8839 6.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0104 -80.0380 -97.1289 9.2646 -8.1091 3.9965

Report data Creative Commons License
This HTML file Creative Commons License