GENERAL INFO

Title: 000221000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12OS2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1106.59900622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9430 -0.2347 0.0024 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2861 -75.0619 -71.6830 4.3173 -0.0533 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -1106.59900619 Eh
Zero-point correction 0.167091 Eh
Thermal correction to Energy 0.179020 Eh
Thermal correction to Enthalpy 0.179965 Eh
Thermal correction to Gibbs Free Energy 0.128473 Eh
Sum of electronic and zero-point Energies -1106.431915 Eh
Sum of electronic and thermal Energies -1106.419986 Eh
Sum of electronic and thermal Enthalpies -1106.419042 Eh
Sum of electronic and thermal Free Energies -1106.470534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9422 -0.2414 -0.0003 1.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4583 -75.0798 -71.6826 -4.1262 -0.0038 0.0025

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