GENERAL INFO

Title: 000243875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O6S2
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: -1481.02684933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6265 3.7233 2.0753 4.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2354 -112.8053 -98.6033 -4.6846 2.3724 -0.9629

JOB |

Energies

Energy Value Units
SCF Done: -1481.02680121 Eh
Zero-point correction 0.165344 Eh
Thermal correction to Energy 0.181993 Eh
Thermal correction to Enthalpy 0.182937 Eh
Thermal correction to Gibbs Free Energy 0.115604 Eh
Sum of electronic and zero-point Energies -1480.861457 Eh
Sum of electronic and thermal Energies -1480.844808 Eh
Sum of electronic and thermal Enthalpies -1480.843864 Eh
Sum of electronic and thermal Free Energies -1480.911197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6968 3.9861 1.4324 4.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1698 -103.4718 -105.9023 1.0199 5.4252 -7.0320

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