GENERAL INFO

Title: 000080419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 10 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: -2330.21665430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5359 4.6456 2.4150 5.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6473 -158.2758 -163.1812 -27.3738 16.6258 0.5610

JOB |

Energies

Energy Value Units
SCF Done: -2330.21661727 Eh
Zero-point correction 0.177472 Eh
Thermal correction to Energy 0.202335 Eh
Thermal correction to Enthalpy 0.203279 Eh
Thermal correction to Gibbs Free Energy 0.122077 Eh
Sum of electronic and zero-point Energies -2330.039145 Eh
Sum of electronic and thermal Energies -2330.014282 Eh
Sum of electronic and thermal Enthalpies -2330.013338 Eh
Sum of electronic and thermal Free Energies -2330.094540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7710 4.6203 2.4001 5.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9097 -155.8497 -164.5896 -26.6138 17.4813 1.3796

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