GENERAL INFO

Title: Disulfoton_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388515
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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: -2003.01872605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3727 1.0179 -0.0556 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0430 -110.7613 -121.4894 -3.1109 -0.5371 -2.6566

JOB |

Energies

Energy Value Units
SCF Done: -2003.01872605 Eh
Zero-point correction 0.271329 Eh
Thermal correction to Energy 0.291166 Eh
Thermal correction to Enthalpy 0.292111 Eh
Thermal correction to Gibbs Free Energy 0.219524 Eh
Sum of electronic and zero-point Energies -2002.747397 Eh
Sum of electronic and thermal Energies -2002.727560 Eh
Sum of electronic and thermal Enthalpies -2002.726615 Eh
Sum of electronic and thermal Free Energies -2002.799202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3727 1.0179 -0.0556 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0430 -110.7613 -121.4894 -3.1109 -0.5371 -2.6566

JOB |

Energies

Energy Value Units
SCF Done: -2003.01872605 Eh

Energy Value Units
HF -2003.018726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3727 1.0179 -0.0556 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0430 -110.7613 -121.4894 -3.1109 -0.5371 -2.6566

JOB |

Energies

Energy Value Units
SCF Done: -2003.01872605 Eh

Energy Value Units
HF -2003.018726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3727 1.0179 -0.0556 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0430 -110.7613 -121.4894 -3.1109 -0.5371 -2.6566

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2003.09637301 Eh

Energy Value Units
HF -2003.096373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3506 0.9735 -0.2087 2.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3707 -110.4807 -120.5659 -3.0082 -0.8006 -2.5374

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