GENERAL INFO

Title: 000169391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102834
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: -1198.32068697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6121 -0.9929 -2.7084 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4224 -102.5656 -100.0197 -8.3696 1.1160 1.0973

JOB |

Energies

Energy Value Units
SCF Done: -1198.32063659 Eh
Zero-point correction 0.203410 Eh
Thermal correction to Energy 0.221114 Eh
Thermal correction to Enthalpy 0.222058 Eh
Thermal correction to Gibbs Free Energy 0.155558 Eh
Sum of electronic and zero-point Energies -1198.117227 Eh
Sum of electronic and thermal Energies -1198.099522 Eh
Sum of electronic and thermal Enthalpies -1198.098578 Eh
Sum of electronic and thermal Free Energies -1198.165079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5468 1.3819 2.5978 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3914 -102.3547 -100.8502 8.1743 -3.0861 1.3952

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