GENERAL INFO

Title: Disulfoton_CONF923_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388511
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2003.03935656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1123 2.3197 4.0851 5.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7499 -107.8018 -114.6403 -2.1776 9.1344 -4.1977

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Energies

Energy Value Units
SCF Done: -2003.03935656 Eh
Zero-point correction 0.271177 Eh
Thermal correction to Energy 0.290854 Eh
Thermal correction to Enthalpy 0.291798 Eh
Thermal correction to Gibbs Free Energy 0.220621 Eh
Sum of electronic and zero-point Energies -2002.768180 Eh
Sum of electronic and thermal Energies -2002.748503 Eh
Sum of electronic and thermal Enthalpies -2002.747559 Eh
Sum of electronic and thermal Free Energies -2002.818736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1123 2.3197 4.0851 5.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7499 -107.8018 -114.6403 -2.1776 9.1344 -4.1977

JOB |

Energies

Energy Value Units
SCF Done: -2003.03935656 Eh

Energy Value Units
HF -2003.0393566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1123 2.3197 4.0851 5.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7499 -107.8018 -114.6403 -2.1776 9.1344 -4.1977

JOB |

Energies

Energy Value Units
SCF Done: -2003.03935656 Eh

Energy Value Units
HF -2003.0393566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1123 2.3197 4.0851 5.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7499 -107.8018 -114.6403 -2.1776 9.1344 -4.1977

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2003.11506282 Eh

Energy Value Units
HF -2003.1150628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2730 2.2942 4.0218 5.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0344 -107.4741 -114.0194 -2.1448 9.0258 -3.9847

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