GENERAL INFO

Title: Demeton-S-methyl_CONF98_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388603
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: -1601.38949578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 1.0249 0.9012 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1272 -97.2417 -90.6442 3.2256 2.4980 -1.5421

JOB |

Energies

Energy Value Units
SCF Done: -1601.38949578 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 0.169901 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 -1601.219595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 1.0249 0.9012 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1272 -97.2417 -90.6442 3.2256 2.4980 -1.5421

JOB |

Energies

Energy Value Units
SCF Done: -1601.38949578 Eh

Energy Value Units
HF -1601.3894958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 1.0249 0.9012 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1272 -97.2417 -90.6442 3.2256 2.4980 -1.5421

JOB |

Energies

Energy Value Units
SCF Done: -1601.38949578 Eh

Energy Value Units
HF -1601.3894958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 1.0249 0.9012 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1272 -97.2417 -90.6442 3.2256 2.4980 -1.5421

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1601.46916257 Eh

Energy Value Units
HF -1601.4691626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1382 0.8874 0.8119 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1713 -96.6145 -90.2879 2.6828 2.3862 -1.4614

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