GENERAL INFO

Title: Demeton-S-methyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388607
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: -1601.39045919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0213 -1.0635 -0.7098 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0170 -97.1734 -92.7700 -4.3789 -0.1269 -5.6167

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Energies

Energy Value Units
SCF Done: -1601.39045919 Eh
Zero-point correction 0.217093 Eh
Thermal correction to Energy 0.233854 Eh
Thermal correction to Enthalpy 0.234798 Eh
Thermal correction to Gibbs Free Energy 0.170731 Eh
Sum of electronic and zero-point Energies -1601.173366 Eh
Sum of electronic and thermal Energies -1601.156606 Eh
Sum of electronic and thermal Enthalpies -1601.155661 Eh
Sum of electronic and thermal Free Energies -1601.219728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0213 -1.0635 -0.7098 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0170 -97.1734 -92.7700 -4.3789 -0.1269 -5.6167

JOB |

Energies

Energy Value Units
SCF Done: -1601.39045919 Eh

Energy Value Units
HF -1601.3904592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0213 -1.0635 -0.7098 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0170 -97.1734 -92.7700 -4.3789 -0.1269 -5.6167

JOB |

Energies

Energy Value Units
SCF Done: -1601.39045919 Eh

Energy Value Units
HF -1601.3904592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0213 -1.0635 -0.7098 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0170 -97.1734 -92.7700 -4.3789 -0.1269 -5.6167

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1601.47008362 Eh

Energy Value Units
HF -1601.4700836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9728 -1.0430 -0.5597 3.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4507 -96.6837 -92.2042 -4.3734 0.0870 -5.2700

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