GENERAL INFO

Title: 000290070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O7S
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: -1354.36656137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4460 -3.8882 0.0791 4.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8700 -105.9389 -130.3512 -11.3197 -3.8289 -1.8638

JOB |

Energies

Energy Value Units
SCF Done: -1354.36663265 Eh
Zero-point correction 0.307895 Eh
Thermal correction to Energy 0.330038 Eh
Thermal correction to Enthalpy 0.330983 Eh
Thermal correction to Gibbs Free Energy 0.256948 Eh
Sum of electronic and zero-point Energies -1354.058737 Eh
Sum of electronic and thermal Energies -1354.036594 Eh
Sum of electronic and thermal Enthalpies -1354.035650 Eh
Sum of electronic and thermal Free Energies -1354.109685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2454 -3.9551 -0.1551 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3214 -107.3590 -130.1870 10.7453 -3.8825 2.2378

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