GENERAL INFO

Title: 000092102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 5 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: -1048.42882153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3260 -3.4281 -1.9976 4.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9813 -81.7833 -86.5145 -9.0426 -2.7306 -0.2571

JOB |

Energies

Energy Value Units
SCF Done: -1048.42880015 Eh
Zero-point correction 0.214100 Eh
Thermal correction to Energy 0.229137 Eh
Thermal correction to Enthalpy 0.230082 Eh
Thermal correction to Gibbs Free Energy 0.171864 Eh
Sum of electronic and zero-point Energies -1048.214700 Eh
Sum of electronic and thermal Energies -1048.199663 Eh
Sum of electronic and thermal Enthalpies -1048.198718 Eh
Sum of electronic and thermal Free Energies -1048.256936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9559 -2.1507 -2.0341 4.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2653 -95.4398 -85.9437 5.7876 -0.7289 -2.3142

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