GENERAL INFO

Title: 000249144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O9S3
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: -2105.32438484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3277 -2.2704 -0.4556 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1486 -125.3899 -131.3711 5.0702 15.8383 -1.8845

JOB |

Energies

Energy Value Units
SCF Done: -2105.32436492 Eh
Zero-point correction 0.196868 Eh
Thermal correction to Energy 0.219146 Eh
Thermal correction to Enthalpy 0.220090 Eh
Thermal correction to Gibbs Free Energy 0.144589 Eh
Sum of electronic and zero-point Energies -2105.127497 Eh
Sum of electronic and thermal Energies -2105.105219 Eh
Sum of electronic and thermal Enthalpies -2105.104275 Eh
Sum of electronic and thermal Free Energies -2105.179776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7685 -1.6969 0.4868 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0322 -151.1728 -127.8427 10.0407 -4.5679 12.7134

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