GENERAL INFO

Title: Oxydemeton-methyl_CONF190_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388127
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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: -1676.59168762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0899 2.4436 0.8837 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3351 -97.0158 -108.1527 14.5120 -10.0209 7.5434

JOB |

Energies

Energy Value Units
SCF Done: -1676.59168762 Eh
Zero-point correction 0.220011 Eh
Thermal correction to Energy 0.238087 Eh
Thermal correction to Enthalpy 0.239031 Eh
Thermal correction to Gibbs Free Energy 0.171294 Eh
Sum of electronic and zero-point Energies -1676.371676 Eh
Sum of electronic and thermal Energies -1676.353601 Eh
Sum of electronic and thermal Enthalpies -1676.352657 Eh
Sum of electronic and thermal Free Energies -1676.420394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0899 2.4436 0.8837 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3351 -97.0158 -108.1527 14.5120 -10.0209 7.5434

JOB |

Energies

Energy Value Units
SCF Done: -1676.59168762 Eh

Energy Value Units
HF -1676.5916876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0899 2.4436 0.8837 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3351 -97.0158 -108.1527 14.5120 -10.0209 7.5434

JOB |

Energies

Energy Value Units
SCF Done: -1676.59168762 Eh

Energy Value Units
HF -1676.5916876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0899 2.4436 0.8837 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3351 -97.0158 -108.1527 14.5120 -10.0209 7.5434

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1676.69500644 Eh

Energy Value Units
HF -1676.6950064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0349 2.2285 0.9544 3.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9952 -96.5116 -106.8887 13.8165 -8.8943 7.0482

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