GENERAL INFO

Title: Methidathion_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388229
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: -2181.95444173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5964 -2.5551 -0.5665 7.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3620 -124.6650 -114.9324 20.6322 -5.2473 1.2769

JOB |

Energies

Energy Value Units
SCF Done: -2181.95444173 Eh
Zero-point correction 0.189627 Eh
Thermal correction to Energy 0.208565 Eh
Thermal correction to Enthalpy 0.209510 Eh
Thermal correction to Gibbs Free Energy 0.141033 Eh
Sum of electronic and zero-point Energies -2181.764815 Eh
Sum of electronic and thermal Energies -2181.745876 Eh
Sum of electronic and thermal Enthalpies -2181.744932 Eh
Sum of electronic and thermal Free Energies -2181.813409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5964 -2.5551 -0.5665 7.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3620 -124.6650 -114.9324 20.6322 -5.2473 1.2768

JOB |

Energies

Energy Value Units
SCF Done: -2181.95444173 Eh

Energy Value Units
HF -2181.9544417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5964 -2.5551 -0.5665 7.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3620 -124.6650 -114.9324 20.6322 -5.2473 1.2769

JOB |

Energies

Energy Value Units
SCF Done: -2181.95444173 Eh

Energy Value Units
HF -2181.9544417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5964 -2.5551 -0.5665 7.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3620 -124.6650 -114.9324 20.6322 -5.2473 1.2769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.04764316 Eh

Energy Value Units
HF -2182.0476432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6481 -2.4007 -0.5536 7.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2603 -124.1959 -114.1009 20.5907 -4.6046 1.2490

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