GENERAL INFO

Title: 000247708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O6S
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: -1123.41971202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9989 -0.1541 5.8404 6.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0906 -85.9105 -93.5156 -1.1655 -5.8140 -0.6054

JOB |

Energies

Energy Value Units
SCF Done: -1123.41971004 Eh
Zero-point correction 0.216400 Eh
Thermal correction to Energy 0.232256 Eh
Thermal correction to Enthalpy 0.233200 Eh
Thermal correction to Gibbs Free Energy 0.173658 Eh
Sum of electronic and zero-point Energies -1123.203310 Eh
Sum of electronic and thermal Energies -1123.187454 Eh
Sum of electronic and thermal Enthalpies -1123.186510 Eh
Sum of electronic and thermal Free Energies -1123.246052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4435 2.0444 5.2052 6.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2800 -86.2558 -90.3303 3.7047 2.0908 -0.3246

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