GENERAL INFO

Title: 000236345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O5S
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: -1006.85195142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1933 1.0284 -1.1847 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2981 -70.5524 -86.2634 -4.3106 -4.9213 -3.1767

JOB |

Energies

Energy Value Units
SCF Done: -1006.85194303 Eh
Zero-point correction 0.138923 Eh
Thermal correction to Energy 0.152829 Eh
Thermal correction to Enthalpy 0.153773 Eh
Thermal correction to Gibbs Free Energy 0.095182 Eh
Sum of electronic and zero-point Energies -1006.713020 Eh
Sum of electronic and thermal Energies -1006.699114 Eh
Sum of electronic and thermal Enthalpies -1006.698170 Eh
Sum of electronic and thermal Free Energies -1006.756761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2468 -0.8359 -1.2349 2.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7031 -70.5090 -86.1047 -4.7388 4.1010 4.3244

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