GENERAL INFO

Title: 000262731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2S2
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: -1260.26191424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3024 -1.1327 1.5078 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8339 -92.6116 -91.1926 -5.5713 -5.4656 -1.3566

JOB |

Energies

Energy Value Units
SCF Done: -1260.26188836 Eh
Zero-point correction 0.229366 Eh
Thermal correction to Energy 0.246052 Eh
Thermal correction to Enthalpy 0.246996 Eh
Thermal correction to Gibbs Free Energy 0.180159 Eh
Sum of electronic and zero-point Energies -1260.032523 Eh
Sum of electronic and thermal Energies -1260.015836 Eh
Sum of electronic and thermal Enthalpies -1260.014892 Eh
Sum of electronic and thermal Free Energies -1260.081730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3217 -1.2594 1.3855 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4211 -92.3174 -90.9454 -5.3382 -5.7477 -1.6002

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