GENERAL INFO

Title: Thiometon_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387777
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
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: -1924.35054038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0635 -0.7443 -0.2240 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9361 -104.1754 -101.2647 -1.0063 -0.4981 -5.5340

JOB |

Energies

Energy Value Units
SCF Done: -1924.35054038 Eh
Zero-point correction 0.214475 Eh
Thermal correction to Energy 0.231976 Eh
Thermal correction to Enthalpy 0.232920 Eh
Thermal correction to Gibbs Free Energy 0.165971 Eh
Sum of electronic and zero-point Energies -1924.136066 Eh
Sum of electronic and thermal Energies -1924.118564 Eh
Sum of electronic and thermal Enthalpies -1924.117620 Eh
Sum of electronic and thermal Free Energies -1924.184570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0635 -0.7443 -0.2240 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9361 -104.1754 -101.2647 -1.0063 -0.4981 -5.5340

JOB |

Energies

Energy Value Units
SCF Done: -1924.35054038 Eh

Energy Value Units
HF -1924.3505404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0635 -0.7443 -0.2240 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9361 -104.1754 -101.2647 -1.0063 -0.4981 -5.5340

JOB |

Energies

Energy Value Units
SCF Done: -1924.35054038 Eh

Energy Value Units
HF -1924.3505404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0635 -0.7443 -0.2240 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9361 -104.1754 -101.2647 -1.0063 -0.4981 -5.5340

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1924.42471544 Eh

Energy Value Units
HF -1924.4247154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0442 -0.6164 -0.0855 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1642 -103.5741 -100.7218 -1.2868 -0.8492 -5.2255

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