GENERAL INFO

Title: 000067221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 8 S 2
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: -1782.13296806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3270 4.1984 -0.0242 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5410 -125.5413 -135.3682 12.1519 21.0953 -0.7721

JOB |

Energies

Energy Value Units
SCF Done: -1782.13296644 Eh
Zero-point correction 0.171614 Eh
Thermal correction to Energy 0.192049 Eh
Thermal correction to Enthalpy 0.192993 Eh
Thermal correction to Gibbs Free Energy 0.121830 Eh
Sum of electronic and zero-point Energies -1781.961352 Eh
Sum of electronic and thermal Energies -1781.940918 Eh
Sum of electronic and thermal Enthalpies -1781.939973 Eh
Sum of electronic and thermal Free Energies -1782.011136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3230 4.2008 -0.0852 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4594 -124.0703 -136.5819 12.4536 21.5037 -1.0273

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