GENERAL INFO

Title: 000090341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 9 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: -1539.14747766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7007 -0.5179 -3.7529 7.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2264 -139.4331 -136.9934 5.2590 -3.2087 1.0359

JOB |

Energies

Energy Value Units
SCF Done: -1539.14747649 Eh
Zero-point correction 0.254587 Eh
Thermal correction to Energy 0.278552 Eh
Thermal correction to Enthalpy 0.279497 Eh
Thermal correction to Gibbs Free Energy 0.198348 Eh
Sum of electronic and zero-point Energies -1538.892889 Eh
Sum of electronic and thermal Energies -1538.868924 Eh
Sum of electronic and thermal Enthalpies -1538.867980 Eh
Sum of electronic and thermal Free Energies -1538.949128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7588 0.5094 3.6482 7.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3078 -139.4511 -137.4462 -5.3968 3.3031 1.0042

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