GENERAL INFO

Title: 000247764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O8S2
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: -1750.02899955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.4261 -0.0008 3.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8202 -92.7204 -148.3045 0.0054 -14.5588 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -1750.02893536 Eh
Zero-point correction 0.275572 Eh
Thermal correction to Energy 0.300076 Eh
Thermal correction to Enthalpy 0.301020 Eh
Thermal correction to Gibbs Free Energy 0.214091 Eh
Sum of electronic and zero-point Energies -1749.753363 Eh
Sum of electronic and thermal Energies -1749.728859 Eh
Sum of electronic and thermal Enthalpies -1749.727915 Eh
Sum of electronic and thermal Free Energies -1749.814844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -3.4257 -0.0002 3.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1246 -92.5958 -141.9996 -0.0082 8.6254 0.0008

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