GENERAL INFO

Title: Oxydemeton-methyl_CONF252_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388125
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: -1676.59221844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2024 2.6213 -0.7344 5.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -102.3482 -93.7015 3.4474 -6.3478 -0.7339

JOB |

Energies

Energy Value Units
SCF Done: -1676.59221844 Eh
Zero-point correction 0.220261 Eh
Thermal correction to Energy 0.238208 Eh
Thermal correction to Enthalpy 0.239152 Eh
Thermal correction to Gibbs Free Energy 0.171627 Eh
Sum of electronic and zero-point Energies -1676.371957 Eh
Sum of electronic and thermal Energies -1676.354010 Eh
Sum of electronic and thermal Enthalpies -1676.353066 Eh
Sum of electronic and thermal Free Energies -1676.420591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2024 2.6213 -0.7344 5.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -102.3482 -93.7015 3.4474 -6.3478 -0.7339

JOB |

Energies

Energy Value Units
SCF Done: -1676.59221844 Eh

Energy Value Units
HF -1676.5922184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2024 2.6213 -0.7344 5.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -102.3482 -93.7015 3.4474 -6.3478 -0.7339

JOB |

Energies

Energy Value Units
SCF Done: -1676.59221844 Eh

Energy Value Units
HF -1676.5922184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2024 2.6213 -0.7344 5.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -102.3482 -93.7015 3.4474 -6.3478 -0.7339

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1676.69481487 Eh

Energy Value Units
HF -1676.6948149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1414 2.3568 -0.6467 4.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4691 -101.5032 -93.3263 3.3700 -5.2578 -0.8182

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