GENERAL INFO

Title: 000232148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O6S2
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: -1715.07391302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2140 0.7603 3.2758 3.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5741 -146.6263 -145.0241 -27.6604 2.2050 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1715.07392046 Eh
Zero-point correction 0.309297 Eh
Thermal correction to Energy 0.332570 Eh
Thermal correction to Enthalpy 0.333514 Eh
Thermal correction to Gibbs Free Energy 0.254011 Eh
Sum of electronic and zero-point Energies -1714.764623 Eh
Sum of electronic and thermal Energies -1714.741351 Eh
Sum of electronic and thermal Enthalpies -1714.740407 Eh
Sum of electronic and thermal Free Energies -1714.819909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2112 0.6884 3.2925 3.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8922 -137.4440 -144.7908 -33.2721 2.3332 -1.3262

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