GENERAL INFO

Title: Thiometon_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387764
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1924.36002766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3468 1.3170 0.6841 2.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2041 -97.7434 -108.5515 3.7026 -0.9557 5.7075

JOB |

Energies

Energy Value Units
SCF Done: -1924.36002766 Eh
Zero-point correction 0.214223 Eh
Thermal correction to Energy 0.231626 Eh
Thermal correction to Enthalpy 0.232570 Eh
Thermal correction to Gibbs Free Energy 0.166704 Eh
Sum of electronic and zero-point Energies -1924.145805 Eh
Sum of electronic and thermal Energies -1924.128402 Eh
Sum of electronic and thermal Enthalpies -1924.127458 Eh
Sum of electronic and thermal Free Energies -1924.193324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3468 1.3170 0.6841 2.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2041 -97.7434 -108.5515 3.7026 -0.9557 5.7075

JOB |

Energies

Energy Value Units
SCF Done: -1924.36002766 Eh

Energy Value Units
HF -1924.3600277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3468 1.3170 0.6841 2.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2041 -97.7434 -108.5515 3.7026 -0.9557 5.7075

JOB |

Energies

Energy Value Units
SCF Done: -1924.36002766 Eh

Energy Value Units
HF -1924.3600277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3468 1.3170 0.6841 2.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2041 -97.7434 -108.5515 3.7026 -0.9557 5.7075

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1924.43188002 Eh

Energy Value Units
HF -1924.43188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3122 1.2357 0.9332 2.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6337 -97.4018 -107.6101 3.7563 -1.4727 5.5172

Report data Creative Commons License
This HTML file Creative Commons License