GENERAL INFO

Title: 000159157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1047.08591788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6673 0.7753 0.0254 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9465 -91.9084 -91.0188 -18.1173 -1.1144 0.4791

JOB |

Energies

Energy Value Units
SCF Done: -1047.08591567 Eh
Zero-point correction 0.186431 Eh
Thermal correction to Energy 0.202862 Eh
Thermal correction to Enthalpy 0.203806 Eh
Thermal correction to Gibbs Free Energy 0.138136 Eh
Sum of electronic and zero-point Energies -1046.899484 Eh
Sum of electronic and thermal Energies -1046.883054 Eh
Sum of electronic and thermal Enthalpies -1046.882110 Eh
Sum of electronic and thermal Free Energies -1046.947779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6534 -0.8031 -0.0556 1.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0589 -92.4688 -91.0733 17.5957 0.6819 0.0000

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