GENERAL INFO

Title: 000243280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O10S2
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: -1938.42109580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0046 -0.0005 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3019 -136.4318 -144.9632 -11.1788 -27.0492 0.3984

JOB |

Energies

Energy Value Units
SCF Done: -1938.42104233 Eh
Zero-point correction 0.288988 Eh
Thermal correction to Energy 0.316309 Eh
Thermal correction to Enthalpy 0.317253 Eh
Thermal correction to Gibbs Free Energy 0.230893 Eh
Sum of electronic and zero-point Energies -1938.132055 Eh
Sum of electronic and thermal Energies -1938.104733 Eh
Sum of electronic and thermal Enthalpies -1938.103789 Eh
Sum of electronic and thermal Free Energies -1938.190150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0050 0.0008 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7299 -147.3461 -142.6276 19.5356 24.1792 -7.6828

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