GENERAL INFO

Title: 000004438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -2255.07543649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8894 0.6924 -1.3778 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3307 -155.4087 -154.4511 6.0387 -19.2793 -14.0148

JOB |

Energies

Energy Value Units
SCF Done: -2255.07544301 Eh
Zero-point correction 0.173510 Eh
Thermal correction to Energy 0.197362 Eh
Thermal correction to Enthalpy 0.198307 Eh
Thermal correction to Gibbs Free Energy 0.118518 Eh
Sum of electronic and zero-point Energies -2254.901933 Eh
Sum of electronic and thermal Energies -2254.878081 Eh
Sum of electronic and thermal Enthalpies -2254.877136 Eh
Sum of electronic and thermal Free Energies -2254.956925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9028 0.7462 1.3408 1.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7536 -154.3921 -156.0210 -6.7704 -19.1700 14.0703

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