GENERAL INFO

Title: Thiometon_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387776
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: -1924.35116441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4454 0.8762 1.3446 2.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5395 -106.9027 -100.5416 1.0136 1.8303 0.1514

JOB |

Energies

Energy Value Units
SCF Done: -1924.35116441 Eh
Zero-point correction 0.214688 Eh
Thermal correction to Energy 0.231922 Eh
Thermal correction to Enthalpy 0.232866 Eh
Thermal correction to Gibbs Free Energy 0.167575 Eh
Sum of electronic and zero-point Energies -1924.136476 Eh
Sum of electronic and thermal Energies -1924.119243 Eh
Sum of electronic and thermal Enthalpies -1924.118299 Eh
Sum of electronic and thermal Free Energies -1924.183590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4454 0.8762 1.3446 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5395 -106.9028 -100.5416 1.0137 1.8303 0.1514

JOB |

Energies

Energy Value Units
SCF Done: -1924.35116441 Eh

Energy Value Units
HF -1924.3511644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4454 0.8762 1.3446 2.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5395 -106.9027 -100.5416 1.0136 1.8303 0.1514

JOB |

Energies

Energy Value Units
SCF Done: -1924.35116441 Eh

Energy Value Units
HF -1924.3511644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4454 0.8762 1.3446 2.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5395 -106.9027 -100.5416 1.0136 1.8303 0.1514

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1924.42516269 Eh

Energy Value Units
HF -1924.4251627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5536 0.7228 1.2591 2.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6240 -105.9609 -100.0550 0.4824 1.8062 0.1623

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