GENERAL INFO

Title: 000172658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 8 Si 1 S 1
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: -1526.28868046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4161 3.2548 0.3057 5.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4768 -110.1159 -114.8701 26.5993 -4.5153 -4.0733

JOB |

Energies

Energy Value Units
SCF Done: -1526.28862742 Eh
Zero-point correction 0.235590 Eh
Thermal correction to Energy 0.258136 Eh
Thermal correction to Enthalpy 0.259080 Eh
Thermal correction to Gibbs Free Energy 0.179557 Eh
Sum of electronic and zero-point Energies -1526.053037 Eh
Sum of electronic and thermal Energies -1526.030492 Eh
Sum of electronic and thermal Enthalpies -1526.029547 Eh
Sum of electronic and thermal Free Energies -1526.109070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4225 3.1239 0.9312 5.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6943 -108.4396 -116.3031 26.8814 1.5914 -1.8312

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