GENERAL INFO

Title: Demeton-S-methyl_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388605
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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: -1601.38959200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5336 0.5867 1.1939 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7436 -93.1877 -93.4274 2.1076 -0.2521 -5.1034

JOB |

Energies

Energy Value Units
SCF Done: -1601.38959200 Eh
Zero-point correction 0.216833 Eh
Thermal correction to Energy 0.233716 Eh
Thermal correction to Enthalpy 0.234661 Eh
Thermal correction to Gibbs Free Energy 0.169842 Eh
Sum of electronic and zero-point Energies -1601.172759 Eh
Sum of electronic and thermal Energies -1601.155876 Eh
Sum of electronic and thermal Enthalpies -1601.154931 Eh
Sum of electronic and thermal Free Energies -1601.219750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5336 0.5867 1.1939 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7436 -93.1877 -93.4274 2.1076 -0.2521 -5.1034

JOB |

Energies

Energy Value Units
SCF Done: -1601.38959200 Eh

Energy Value Units
HF -1601.389592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5336 0.5867 1.1939 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7436 -93.1877 -93.4274 2.1076 -0.2521 -5.1034

JOB |

Energies

Energy Value Units
SCF Done: -1601.38959200 Eh

Energy Value Units
HF -1601.389592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5336 0.5867 1.1939 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7436 -93.1877 -93.4274 2.1076 -0.2521 -5.1034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1601.46938195 Eh

Energy Value Units
HF -1601.469382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5288 0.5174 1.0175 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9087 -92.8796 -92.8482 1.8151 -0.6038 -4.8112

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