GENERAL INFO

Title: Thiometon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387778
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: -1924.35220015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5748 -1.4791 0.3911 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1672 -107.2399 -100.6383 -5.4460 -0.2050 -3.0558

JOB |

Energies

Energy Value Units
SCF Done: -1924.35220015 Eh
Zero-point correction 0.214767 Eh
Thermal correction to Energy 0.232011 Eh
Thermal correction to Enthalpy 0.232955 Eh
Thermal correction to Gibbs Free Energy 0.167752 Eh
Sum of electronic and zero-point Energies -1924.137433 Eh
Sum of electronic and thermal Energies -1924.120189 Eh
Sum of electronic and thermal Enthalpies -1924.119245 Eh
Sum of electronic and thermal Free Energies -1924.184449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5748 -1.4791 0.3912 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1672 -107.2399 -100.6383 -5.4460 -0.2050 -3.0558

JOB |

Energies

Energy Value Units
SCF Done: -1924.35220015 Eh

Energy Value Units
HF -1924.3522002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5748 -1.4791 0.3911 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1672 -107.2399 -100.6383 -5.4460 -0.2050 -3.0558

JOB |

Energies

Energy Value Units
SCF Done: -1924.35220015 Eh

Energy Value Units
HF -1924.3522002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5748 -1.4791 0.3911 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1672 -107.2399 -100.6383 -5.4460 -0.2050 -3.0558

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1924.42607819 Eh

Energy Value Units
HF -1924.4260782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5053 -1.4277 0.5278 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6561 -106.4835 -100.0203 -5.4317 0.1044 -2.7188

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