GENERAL INFO

Title: 000282050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O6S2
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: -1636.95241817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5880 -126.7624 -119.8468 10.7248 -12.8843 1.2745

JOB |

Energies

Energy Value Units
SCF Done: -1636.95248849 Eh
Zero-point correction 0.256811 Eh
Thermal correction to Energy 0.277891 Eh
Thermal correction to Enthalpy 0.278836 Eh
Thermal correction to Gibbs Free Energy 0.204905 Eh
Sum of electronic and zero-point Energies -1636.695677 Eh
Sum of electronic and thermal Energies -1636.674597 Eh
Sum of electronic and thermal Enthalpies -1636.673653 Eh
Sum of electronic and thermal Free Energies -1636.747584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6841 -127.9613 -118.5507 -10.4094 12.9406 0.4500

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