GENERAL INFO

Title: Methidathion_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388237
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: -2181.93963697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 -0.6586 -0.1763 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4076 -124.8698 -118.2303 16.8742 -2.5701 0.7760

JOB |

Energies

Energy Value Units
SCF Done: -2181.93963697 Eh
Zero-point correction 0.190209 Eh
Thermal correction to Energy 0.209125 Eh
Thermal correction to Enthalpy 0.210069 Eh
Thermal correction to Gibbs Free Energy 0.141834 Eh
Sum of electronic and zero-point Energies -2181.749428 Eh
Sum of electronic and thermal Energies -2181.730512 Eh
Sum of electronic and thermal Enthalpies -2181.729568 Eh
Sum of electronic and thermal Free Energies -2181.797803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 -0.6586 -0.1763 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4076 -124.8698 -118.2303 16.8742 -2.5701 0.7760

JOB |

Energies

Energy Value Units
SCF Done: -2181.93963697 Eh

Energy Value Units
HF -2181.939637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 -0.6586 -0.1763 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4076 -124.8698 -118.2303 16.8742 -2.5701 0.7760

JOB |

Energies

Energy Value Units
SCF Done: -2181.93963697 Eh

Energy Value Units
HF -2181.939637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 -0.6586 -0.1763 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4076 -124.8698 -118.2303 16.8742 -2.5701 0.7760

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2182.03443670 Eh

Energy Value Units
HF -2182.0344367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4766 -0.5383 -0.1327 4.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2738 -124.2581 -117.4772 16.4702 -1.9284 0.6148

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