GENERAL INFO

Title: Methidathion_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388238
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

JOB |

Energies

Energy Value Units
SCF Done: -2181.93963698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4710 -0.6588 -0.1768 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4089 -124.8692 -118.2289 16.8740 -2.5714 0.7764

JOB |

Energies

Energy Value Units
SCF Done: -2181.93963698 Eh
Zero-point correction 0.190208 Eh
Thermal correction to Energy 0.209124 Eh
Thermal correction to Enthalpy 0.210068 Eh
Thermal correction to Gibbs Free Energy 0.141833 Eh
Sum of electronic and zero-point Energies -2181.749429 Eh
Sum of electronic and thermal Energies -2181.730513 Eh
Sum of electronic and thermal Enthalpies -2181.729569 Eh
Sum of electronic and thermal Free Energies -2181.797804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4710 -0.6588 -0.1768 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4089 -124.8692 -118.2289 16.8740 -2.5714 0.7764

JOB |

Energies

Energy Value Units
SCF Done: -2181.93963698 Eh

Energy Value Units
HF -2181.939637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4710 -0.6588 -0.1768 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4089 -124.8692 -118.2289 16.8740 -2.5714 0.7764

JOB |

Energies

Energy Value Units
SCF Done: -2181.93963698 Eh

Energy Value Units
HF -2181.939637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4710 -0.6588 -0.1768 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4089 -124.8692 -118.2289 16.8740 -2.5714 0.7764

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.03443647 Eh

Energy Value Units
HF -2182.0344365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4763 -0.5385 -0.1332 4.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2751 -124.2576 -117.4759 16.4700 -1.9297 0.6153

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