GENERAL INFO

Title: 000231126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O7S
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: -1159.29235909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6352 -5.5388 -0.4338 7.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5207 -95.4227 -97.6636 -15.2396 5.6471 -1.9281

JOB |

Energies

Energy Value Units
SCF Done: -1159.29236016 Eh
Zero-point correction 0.188483 Eh
Thermal correction to Energy 0.205046 Eh
Thermal correction to Enthalpy 0.205990 Eh
Thermal correction to Gibbs Free Energy 0.143232 Eh
Sum of electronic and zero-point Energies -1159.103877 Eh
Sum of electronic and thermal Energies -1159.087314 Eh
Sum of electronic and thermal Enthalpies -1159.086370 Eh
Sum of electronic and thermal Free Energies -1159.149128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1177 5.9485 -0.0907 7.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5504 -93.5263 -97.3093 14.3769 -6.6904 -2.5008

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