GENERAL INFO

Title: Methidathion_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388227
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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: -2181.95417185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0087 -1.7486 3.8122 6.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3300 -123.9153 -121.5335 24.2468 -0.1345 8.5618

JOB |

Energies

Energy Value Units
SCF Done: -2181.95417185 Eh
Zero-point correction 0.189496 Eh
Thermal correction to Energy 0.208574 Eh
Thermal correction to Enthalpy 0.209518 Eh
Thermal correction to Gibbs Free Energy 0.140637 Eh
Sum of electronic and zero-point Energies -2181.764675 Eh
Sum of electronic and thermal Energies -2181.745598 Eh
Sum of electronic and thermal Enthalpies -2181.744654 Eh
Sum of electronic and thermal Free Energies -2181.813535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0087 -1.7486 3.8122 6.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3300 -123.9153 -121.5335 24.2468 -0.1345 8.5618

JOB |

Energies

Energy Value Units
SCF Done: -2181.95417185 Eh

Energy Value Units
HF -2181.9541718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0087 -1.7486 3.8122 6.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3300 -123.9153 -121.5335 24.2468 -0.1345 8.5618

JOB |

Energies

Energy Value Units
SCF Done: -2181.95417185 Eh

Energy Value Units
HF -2181.9541718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0087 -1.7486 3.8122 6.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3300 -123.9153 -121.5335 24.2468 -0.1345 8.5618

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.04826111 Eh

Energy Value Units
HF -2182.0482611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1768 -1.6444 3.5823 6.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7105 -123.4535 -120.3382 23.8872 0.1411 8.1109

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