GENERAL INFO

Title: Dimethoate_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388552
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1616.25439149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7935 -3.8454 5.3896 6.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3620 -77.9862 -97.8334 -4.8758 -9.1144 -2.3317

JOB |

Energies

Energy Value Units
SCF Done: -1616.25439149 Eh
Zero-point correction 0.184046 Eh
Thermal correction to Energy 0.200070 Eh
Thermal correction to Enthalpy 0.201014 Eh
Thermal correction to Gibbs Free Energy 0.139436 Eh
Sum of electronic and zero-point Energies -1616.070345 Eh
Sum of electronic and thermal Energies -1616.054322 Eh
Sum of electronic and thermal Enthalpies -1616.053378 Eh
Sum of electronic and thermal Free Energies -1616.114956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7935 -3.8454 5.3896 6.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3619 -77.9862 -97.8334 -4.8758 -9.1144 -2.3317

JOB |

Energies

Energy Value Units
SCF Done: -1616.25439149 Eh

Energy Value Units
HF -1616.2543915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7935 -3.8454 5.3896 6.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3620 -77.9862 -97.8334 -4.8758 -9.1144 -2.3316

JOB |

Energies

Energy Value Units
SCF Done: -1616.25439149 Eh

Energy Value Units
HF -1616.2543915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7935 -3.8454 5.3896 6.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3620 -77.9862 -97.8334 -4.8758 -9.1144 -2.3316

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1616.32780563 Eh

Energy Value Units
HF -1616.3278056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 -3.8195 5.5135 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8620 -77.9561 -96.6296 -4.6470 -9.2317 -2.1047

Report data Creative Commons License
This HTML file Creative Commons License