GENERAL INFO

Title: Oxydemeton-methyl_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388123
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: -1676.59236088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7875 2.0640 0.1187 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3117 -97.5149 -109.5505 9.4558 15.3816 -6.7734

JOB |

Energies

Energy Value Units
SCF Done: -1676.59236088 Eh
Zero-point correction 0.219963 Eh
Thermal correction to Energy 0.237915 Eh
Thermal correction to Enthalpy 0.238859 Eh
Thermal correction to Gibbs Free Energy 0.171708 Eh
Sum of electronic and zero-point Energies -1676.372398 Eh
Sum of electronic and thermal Energies -1676.354446 Eh
Sum of electronic and thermal Enthalpies -1676.353502 Eh
Sum of electronic and thermal Free Energies -1676.420653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7875 2.0640 0.1187 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3117 -97.5149 -109.5505 9.4558 15.3817 -6.7734

JOB |

Energies

Energy Value Units
SCF Done: -1676.59236088 Eh

Energy Value Units
HF -1676.5923609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7875 2.0640 0.1187 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3117 -97.5149 -109.5505 9.4558 15.3816 -6.7734

JOB |

Energies

Energy Value Units
SCF Done: -1676.59236088 Eh

Energy Value Units
HF -1676.5923609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7875 2.0640 0.1187 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3117 -97.5149 -109.5505 9.4558 15.3816 -6.7734

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1676.69537584 Eh

Energy Value Units
HF -1676.6953758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5656 1.9974 0.0481 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6016 -96.5827 -108.4207 8.4078 14.8634 -6.2690

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