GENERAL INFO

Title: Demeton-S-methyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388606
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: -1601.39045932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0206 -1.0622 -0.7125 3.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0186 -97.1553 -92.7869 4.3829 0.1329 -5.6277

JOB |

Energies

Energy Value Units
SCF Done: -1601.39045932 Eh
Zero-point correction 0.217093 Eh
Thermal correction to Energy 0.233853 Eh
Thermal correction to Enthalpy 0.234798 Eh
Thermal correction to Gibbs Free Energy 0.170736 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 -1601.155662 Eh
Sum of electronic and thermal Free Energies -1601.219723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0206 -1.0622 -0.7125 3.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0186 -97.1553 -92.7869 4.3829 0.1329 -5.6277

JOB |

Energies

Energy Value Units
SCF Done: -1601.39045932 Eh

Energy Value Units
HF -1601.3904593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0206 -1.0622 -0.7125 3.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0186 -97.1553 -92.7869 4.3829 0.1329 -5.6277

JOB |

Energies

Energy Value Units
SCF Done: -1601.39045932 Eh

Energy Value Units
HF -1601.3904593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0206 -1.0622 -0.7125 3.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0186 -97.1553 -92.7869 4.3829 0.1329 -5.6277

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1601.47008314 Eh

Energy Value Units
HF -1601.4700831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9722 -1.0419 -0.5624 3.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4519 -96.6668 -92.2201 4.3775 -0.0811 -5.2809

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