GENERAL INFO

Title: 000109351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 6 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: -1198.40757065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1576 0.4089 0.1461 6.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0921 -105.7597 -100.3517 -16.1059 0.4576 -6.6290

JOB |

Energies

Energy Value Units
SCF Done: -1198.40754441 Eh
Zero-point correction 0.200810 Eh
Thermal correction to Energy 0.220041 Eh
Thermal correction to Enthalpy 0.220985 Eh
Thermal correction to Gibbs Free Energy 0.148981 Eh
Sum of electronic and zero-point Energies -1198.206735 Eh
Sum of electronic and thermal Energies -1198.187504 Eh
Sum of electronic and thermal Enthalpies -1198.186560 Eh
Sum of electronic and thermal Free Energies -1198.258563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9739 1.4792 -0.4733 6.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1702 -92.5653 -105.2904 13.6393 4.9870 -5.8748

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