GENERAL INFO

Title: 000263024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O9S3
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: -2101.63496327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 -0.0318 4.6131 4.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0498 -134.3861 -129.2809 -0.0478 0.0233 -0.0555

JOB |

Energies

Energy Value Units
SCF Done: -2101.63496588 Eh
Zero-point correction 0.126861 Eh
Thermal correction to Energy 0.148155 Eh
Thermal correction to Enthalpy 0.149099 Eh
Thermal correction to Gibbs Free Energy 0.074531 Eh
Sum of electronic and zero-point Energies -2101.508105 Eh
Sum of electronic and thermal Energies -2101.486811 Eh
Sum of electronic and thermal Enthalpies -2101.485867 Eh
Sum of electronic and thermal Free Energies -2101.560435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 0.0088 4.6131 4.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3828 -134.0527 -129.6299 0.0576 0.0638 0.0237

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