GENERAL INFO

Title: Demeton-S-methyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388594
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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: -1601.40345632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -2.1195 2.7565 4.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3823 -99.2047 -92.4066 6.9523 -4.3294 4.8617

JOB |

Energies

Energy Value Units
SCF Done: -1601.40345632 Eh
Zero-point correction 0.216408 Eh
Thermal correction to Energy 0.233440 Eh
Thermal correction to Enthalpy 0.234385 Eh
Thermal correction to Gibbs Free Energy 0.169109 Eh
Sum of electronic and zero-point Energies -1601.187048 Eh
Sum of electronic and thermal Energies -1601.170016 Eh
Sum of electronic and thermal Enthalpies -1601.169072 Eh
Sum of electronic and thermal Free Energies -1601.234347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -2.1195 2.7565 4.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3823 -99.2047 -92.4066 6.9523 -4.3294 4.8617

JOB |

Energies

Energy Value Units
SCF Done: -1601.40345632 Eh

Energy Value Units
HF -1601.4034563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -2.1195 2.7565 4.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3823 -99.2047 -92.4066 6.9523 -4.3294 4.8617

JOB |

Energies

Energy Value Units
SCF Done: -1601.40345632 Eh

Energy Value Units
HF -1601.4034563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -2.1195 2.7565 4.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3823 -99.2047 -92.4066 6.9523 -4.3294 4.8617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1601.48099121 Eh

Energy Value Units
HF -1601.4809912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6528 -1.9581 2.8470 4.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8791 -98.3719 -92.0283 6.7943 -4.7113 4.8100

Report data Creative Commons License
This HTML file Creative Commons License