GENERAL INFO

Title: 000248069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O8S2
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: -1902.24405271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3161 3.0222 -4.5636 6.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1394 -148.2652 -145.1797 -9.8152 14.4922 -6.7912

JOB |

Energies

Energy Value Units
SCF Done: -1902.24407649 Eh
Zero-point correction 0.301717 Eh
Thermal correction to Energy 0.326969 Eh
Thermal correction to Enthalpy 0.327913 Eh
Thermal correction to Gibbs Free Energy 0.243521 Eh
Sum of electronic and zero-point Energies -1901.942359 Eh
Sum of electronic and thermal Energies -1901.917108 Eh
Sum of electronic and thermal Enthalpies -1901.916164 Eh
Sum of electronic and thermal Free Energies -1902.000556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0726 4.1394 3.7925 6.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2889 -146.6165 -148.6312 11.3047 10.5849 5.9329

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