GENERAL INFO

Title: Oxydemeton-methyl_CONF250_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388126
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: -1676.59221852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2022 2.6219 -0.7313 5.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -102.3456 -93.7039 3.4603 -6.3465 -0.7520

JOB |

Energies

Energy Value Units
SCF Done: -1676.59221852 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
-4.2022 2.6219 -0.7313 5.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -102.3456 -93.7039 3.4603 -6.3465 -0.7520

JOB |

Energies

Energy Value Units
SCF Done: -1676.59221852 Eh

Energy Value Units
HF -1676.5922185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2022 2.6219 -0.7313 5.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -102.3456 -93.7039 3.4604 -6.3465 -0.7520

JOB |

Energies

Energy Value Units
SCF Done: -1676.59221852 Eh

Energy Value Units
HF -1676.5922185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2022 2.6219 -0.7313 5.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9431 -102.3456 -93.7039 3.4604 -6.3465 -0.7520

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1676.69481598 Eh

Energy Value Units
HF -1676.694816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1411 2.3573 -0.6439 4.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4692 -101.5004 -93.3290 3.3811 -5.2563 -0.8353

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