GENERAL INFO

Title: Methidathion_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388225
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: -2181.95417186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0108 -1.7476 3.8143 6.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3168 -123.9236 -121.5311 24.2483 -0.1357 8.5596

JOB |

Energies

Energy Value Units
SCF Done: -2181.95417186 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 0.140632 Eh
Sum of electronic and zero-point Energies -2181.764676 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 -2181.813540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0108 -1.7476 3.8143 6.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3168 -123.9236 -121.5311 24.2483 -0.1357 8.5596

JOB |

Energies

Energy Value Units
SCF Done: -2181.95417186 Eh

Energy Value Units
HF -2181.9541719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0108 -1.7476 3.8143 6.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3168 -123.9236 -121.5311 24.2483 -0.1357 8.5596

JOB |

Energies

Energy Value Units
SCF Done: -2181.95417186 Eh

Energy Value Units
HF -2181.9541719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0108 -1.7476 3.8143 6.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3168 -123.9236 -121.5311 24.2483 -0.1357 8.5596

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.04826226 Eh

Energy Value Units
HF -2182.0482623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1788 -1.6435 3.5842 6.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6980 -123.4614 -120.3359 23.8887 0.1401 8.1086

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