GENERAL INFO

Title: 000107352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 8 S 1
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: -1309.61478162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5897 1.2180 1.5886 3.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8744 -102.7331 -106.8213 -0.1902 7.8107 5.2635

JOB |

Energies

Energy Value Units
SCF Done: -1309.61478432 Eh
Zero-point correction 0.185420 Eh
Thermal correction to Energy 0.204173 Eh
Thermal correction to Enthalpy 0.205117 Eh
Thermal correction to Gibbs Free Energy 0.134552 Eh
Sum of electronic and zero-point Energies -1309.429364 Eh
Sum of electronic and thermal Energies -1309.410611 Eh
Sum of electronic and thermal Enthalpies -1309.409667 Eh
Sum of electronic and thermal Free Energies -1309.480232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6571 1.4463 -1.2511 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4135 -99.0735 -110.7218 -3.7160 5.4766 -3.0404

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