GENERAL INFO

Title: 000230250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O8S2
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: -1632.29693895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1448 -3.9345 3.4211 5.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7540 -107.3466 -106.0948 0.4071 4.1340 9.0355

JOB |

Energies

Energy Value Units
SCF Done: -1632.29698115 Eh
Zero-point correction 0.192717 Eh
Thermal correction to Energy 0.212655 Eh
Thermal correction to Enthalpy 0.213599 Eh
Thermal correction to Gibbs Free Energy 0.143626 Eh
Sum of electronic and zero-point Energies -1632.104265 Eh
Sum of electronic and thermal Energies -1632.084326 Eh
Sum of electronic and thermal Enthalpies -1632.083382 Eh
Sum of electronic and thermal Free Energies -1632.153355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 3.2372 -4.0825 5.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3953 -102.6867 -109.7904 -3.6404 -5.3607 6.5911

Report data Creative Commons License
This HTML file Creative Commons License