GENERAL INFO

Title: Thiometon_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387775
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: -1924.35226377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 0.7804 0.0567 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0129 -100.9493 -105.0913 -1.6438 0.3271 5.0058

JOB |

Energies

Energy Value Units
SCF Done: -1924.35226377 Eh
Zero-point correction 0.214569 Eh
Thermal correction to Energy 0.231906 Eh
Thermal correction to Enthalpy 0.232851 Eh
Thermal correction to Gibbs Free Energy 0.166952 Eh
Sum of electronic and zero-point Energies -1924.137695 Eh
Sum of electronic and thermal Energies -1924.120357 Eh
Sum of electronic and thermal Enthalpies -1924.119413 Eh
Sum of electronic and thermal Free Energies -1924.185312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 0.7804 0.0567 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0129 -100.9493 -105.0913 -1.6438 0.3271 5.0058

JOB |

Energies

Energy Value Units
SCF Done: -1924.35226377 Eh

Energy Value Units
HF -1924.3522638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 0.7804 0.0566 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0129 -100.9493 -105.0913 -1.6438 0.3271 5.0058

JOB |

Energies

Energy Value Units
SCF Done: -1924.35226377 Eh

Energy Value Units
HF -1924.3522638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 0.7804 0.0566 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0129 -100.9493 -105.0913 -1.6438 0.3271 5.0058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1924.42618011 Eh

Energy Value Units
HF -1924.4261801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1838 0.6981 0.2162 2.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3443 -100.5262 -104.2901 -1.7476 0.7293 4.7265

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