GENERAL INFO

Title: 000246182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O7S2
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: -1517.88035823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -3.2251 0.0032 3.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1819 -76.5488 -108.3675 0.0641 -3.7875 0.2071

JOB |

Energies

Energy Value Units
SCF Done: -1517.88035828 Eh
Zero-point correction 0.159093 Eh
Thermal correction to Energy 0.177135 Eh
Thermal correction to Enthalpy 0.178079 Eh
Thermal correction to Gibbs Free Energy 0.110694 Eh
Sum of electronic and zero-point Energies -1517.721265 Eh
Sum of electronic and thermal Energies -1517.703223 Eh
Sum of electronic and thermal Enthalpies -1517.702279 Eh
Sum of electronic and thermal Free Energies -1517.769664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 3.2250 -0.0283 3.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3868 -76.8429 -108.1638 0.0069 2.9328 -0.0409

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