GENERAL INFO

Title: 000274363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O6S2
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: -1639.01381281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6553 -0.0298 -0.0831 5.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3821 -118.7134 -122.1614 3.3163 -9.3317 -12.2381

JOB |

Energies

Energy Value Units
SCF Done: -1639.01387188 Eh
Zero-point correction 0.299784 Eh
Thermal correction to Energy 0.321598 Eh
Thermal correction to Enthalpy 0.322542 Eh
Thermal correction to Gibbs Free Energy 0.247123 Eh
Sum of electronic and zero-point Energies -1638.714088 Eh
Sum of electronic and thermal Energies -1638.692274 Eh
Sum of electronic and thermal Enthalpies -1638.691329 Eh
Sum of electronic and thermal Free Energies -1638.766749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7870 -2.9554 0.5856 5.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0083 -120.9764 -127.6720 -5.5732 10.8817 -5.4067

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