GENERAL INFO

Title: 000288119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O6S2
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: -1717.52317826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 -0.6008 1.9796 2.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1850 -123.7475 -133.0242 -4.3573 -8.9856 9.2696

JOB |

Energies

Energy Value Units
SCF Done: -1717.52326246 Eh
Zero-point correction 0.353536 Eh
Thermal correction to Energy 0.378396 Eh
Thermal correction to Enthalpy 0.379340 Eh
Thermal correction to Gibbs Free Energy 0.299584 Eh
Sum of electronic and zero-point Energies -1717.169726 Eh
Sum of electronic and thermal Energies -1717.144867 Eh
Sum of electronic and thermal Enthalpies -1717.143923 Eh
Sum of electronic and thermal Free Energies -1717.223679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4260 -0.3072 2.0096 2.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8772 -169.6129 -134.5516 -6.9769 -9.8084 -6.5126

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