GENERAL INFO

Title: 000172749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 8 S 3
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: -2257.23600665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.0006 2.0789 2.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2677 -139.1683 -166.1504 41.4385 0.0186 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -2257.23604420 Eh
Zero-point correction 0.204962 Eh
Thermal correction to Energy 0.227841 Eh
Thermal correction to Enthalpy 0.228786 Eh
Thermal correction to Gibbs Free Energy 0.153093 Eh
Sum of electronic and zero-point Energies -2257.031082 Eh
Sum of electronic and thermal Energies -2257.008203 Eh
Sum of electronic and thermal Enthalpies -2257.007259 Eh
Sum of electronic and thermal Free Energies -2257.082952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0001 -2.0789 2.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0606 -135.3735 -166.7299 -39.3293 0.0011 0.0007

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