GENERAL INFO

Title: Demeton-S-methyl_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388604
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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: -1601.38949575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0654 1.0247 0.9016 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1237 -97.2434 -90.6459 -3.2247 -2.4997 -1.5386

JOB |

Energies

Energy Value Units
SCF Done: -1601.38949575 Eh
Zero-point correction 0.216871 Eh
Thermal correction to Energy 0.233726 Eh
Thermal correction to Enthalpy 0.234671 Eh
Thermal correction to Gibbs Free Energy 0.169905 Eh
Sum of electronic and zero-point Energies -1601.172625 Eh
Sum of electronic and thermal Energies -1601.155769 Eh
Sum of electronic and thermal Enthalpies -1601.154825 Eh
Sum of electronic and thermal Free Energies -1601.219591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0654 1.0247 0.9016 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1237 -97.2434 -90.6459 -3.2247 -2.4997 -1.5386

JOB |

Energies

Energy Value Units
SCF Done: -1601.38949575 Eh

Energy Value Units
HF -1601.3894958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0654 1.0247 0.9016 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1237 -97.2434 -90.6459 -3.2247 -2.4997 -1.5386

JOB |

Energies

Energy Value Units
SCF Done: -1601.38949575 Eh

Energy Value Units
HF -1601.3894958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0654 1.0247 0.9016 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1237 -97.2434 -90.6459 -3.2247 -2.4997 -1.5386

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1601.46916198 Eh

Energy Value Units
HF -1601.469162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1381 0.8872 0.8123 2.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1680 -96.6160 -90.2894 -2.6821 -2.3879 -1.4581

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