GENERAL INFO

Title: 000113165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 9 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: -2716.54176437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7164 -0.5342 -1.4362 8.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2030 -173.8375 -241.9403 -5.3128 -12.9410 24.3931

JOB |

Energies

Energy Value Units
SCF Done: -2716.54171873 Eh
Zero-point correction 0.331470 Eh
Thermal correction to Energy 0.365305 Eh
Thermal correction to Enthalpy 0.366249 Eh
Thermal correction to Gibbs Free Energy 0.257091 Eh
Sum of electronic and zero-point Energies -2716.210248 Eh
Sum of electronic and thermal Energies -2716.176413 Eh
Sum of electronic and thermal Enthalpies -2716.175469 Eh
Sum of electronic and thermal Free Energies -2716.284627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7168 0.4241 1.4750 8.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8040 -176.1492 -238.9841 2.2975 -10.1707 -29.3304

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