GENERAL INFO

Title: 000005937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 6 S 2
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: -1561.70857454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0445 3.5949 3.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2482 -110.7301 -100.1281 -13.9500 0.2350 0.1656

JOB |

Energies

Energy Value Units
SCF Done: -1561.70856030 Eh
Zero-point correction 0.261718 Eh
Thermal correction to Energy 0.283784 Eh
Thermal correction to Enthalpy 0.284728 Eh
Thermal correction to Gibbs Free Energy 0.207408 Eh
Sum of electronic and zero-point Energies -1561.446843 Eh
Sum of electronic and thermal Energies -1561.424776 Eh
Sum of electronic and thermal Enthalpies -1561.423832 Eh
Sum of electronic and thermal Free Energies -1561.501152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0146 3.5952 3.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9425 -111.0386 -100.8950 -14.4182 -0.0617 -0.0259

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