GENERAL INFO

Title: 000065787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 6 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: -1917.19013213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0191 0.0431 -6.3390 6.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5761 -106.5866 -122.9253 -0.1099 -0.1192 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1917.19014240 Eh
Zero-point correction 0.172003 Eh
Thermal correction to Energy 0.191906 Eh
Thermal correction to Enthalpy 0.192850 Eh
Thermal correction to Gibbs Free Energy 0.116041 Eh
Sum of electronic and zero-point Energies -1917.018139 Eh
Sum of electronic and thermal Energies -1916.998236 Eh
Sum of electronic and thermal Enthalpies -1916.997292 Eh
Sum of electronic and thermal Free Energies -1917.074101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0431 -0.0305 6.3387 6.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5163 -106.6459 -121.4397 -0.0884 0.0506 -0.1303

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