GENERAL INFO

Title: 000142775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 10 S 2
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: -1862.26223362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5620 2.0041 -0.3922 2.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5092 -129.7234 -130.9572 -6.4441 11.6947 -1.9862

JOB |

Energies

Energy Value Units
SCF Done: -1862.26226480 Eh
Zero-point correction 0.279884 Eh
Thermal correction to Energy 0.304971 Eh
Thermal correction to Enthalpy 0.305915 Eh
Thermal correction to Gibbs Free Energy 0.224174 Eh
Sum of electronic and zero-point Energies -1861.982380 Eh
Sum of electronic and thermal Energies -1861.957294 Eh
Sum of electronic and thermal Enthalpies -1861.956350 Eh
Sum of electronic and thermal Free Energies -1862.038091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7630 1.6950 1.0147 2.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2787 -126.3668 -133.4282 -9.1650 9.3492 1.6307

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