GENERAL INFO

Title: 000270879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O10S2
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: -2095.37418797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2058 3.2690 -3.0449 4.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0581 -166.8997 -171.2049 7.4532 0.5356 0.1666

JOB |

Energies

Energy Value Units
SCF Done: -2095.37403245 Eh
Zero-point correction 0.401563 Eh
Thermal correction to Energy 0.432796 Eh
Thermal correction to Enthalpy 0.433740 Eh
Thermal correction to Gibbs Free Energy 0.337765 Eh
Sum of electronic and zero-point Energies -2094.972470 Eh
Sum of electronic and thermal Energies -2094.941237 Eh
Sum of electronic and thermal Enthalpies -2094.940293 Eh
Sum of electronic and thermal Free Energies -2095.036268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2319 -3.4715 -2.7914 4.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9860 -169.3210 -169.5055 0.2656 9.5241 -0.5959

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