GENERAL INFO

Title: Methidathion_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388226
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
-5.0122 -1.7465 3.8160 6.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3222 -123.9187 -121.5324 24.2475 -0.1338 8.5607

JOB |

Energies

Energy Value Units
SCF Done: -2181.95417186 Eh
Zero-point correction 0.189495 Eh
Thermal correction to Energy 0.208573 Eh
Thermal correction to Enthalpy 0.209517 Eh
Thermal correction to Gibbs Free Energy 0.140628 Eh
Sum of electronic and zero-point Energies -2181.764677 Eh
Sum of electronic and thermal Energies -2181.745599 Eh
Sum of electronic and thermal Enthalpies -2181.744655 Eh
Sum of electronic and thermal Free Energies -2181.813543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0122 -1.7465 3.8160 6.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3222 -123.9187 -121.5324 24.2475 -0.1338 8.5607

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
-5.0122 -1.7465 3.8160 6.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3222 -123.9187 -121.5324 24.2475 -0.1338 8.5607

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
-5.0122 -1.7465 3.8160 6.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3222 -123.9187 -121.5324 24.2475 -0.1338 8.5607

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.04826068 Eh

Energy Value Units
HF -2182.0482607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1801 -1.6425 3.5859 6.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7033 -123.4569 -120.3368 23.8880 0.1418 8.1096

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