GENERAL INFO

Title: Oxydemeton-methyl_CONF370_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388124
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: -1676.59048091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1413 3.0866 0.9498 4.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8471 -95.7282 -106.7156 -13.3139 0.5442 -4.8122

JOB |

Energies

Energy Value Units
SCF Done: -1676.59048091 Eh
Zero-point correction 0.219770 Eh
Thermal correction to Energy 0.237949 Eh
Thermal correction to Enthalpy 0.238894 Eh
Thermal correction to Gibbs Free Energy 0.170259 Eh
Sum of electronic and zero-point Energies -1676.370711 Eh
Sum of electronic and thermal Energies -1676.352532 Eh
Sum of electronic and thermal Enthalpies -1676.351587 Eh
Sum of electronic and thermal Free Energies -1676.420222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1413 3.0866 0.9498 4.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8471 -95.7282 -106.7156 -13.3139 0.5442 -4.8122

JOB |

Energies

Energy Value Units
SCF Done: -1676.59048091 Eh

Energy Value Units
HF -1676.5904809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1413 3.0866 0.9498 4.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8472 -95.7282 -106.7156 -13.3140 0.5442 -4.8122

JOB |

Energies

Energy Value Units
SCF Done: -1676.59048091 Eh

Energy Value Units
HF -1676.5904809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1413 3.0866 0.9498 4.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8472 -95.7282 -106.7156 -13.3140 0.5442 -4.8122

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1676.69405365 Eh

Energy Value Units
HF -1676.6940537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0161 2.9170 0.5918 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6424 -95.0917 -105.7143 -12.4172 0.5497 -4.4447

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