GENERAL INFO

Title: 000036484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23828
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: -1561.83923064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 2.7519 0.0847 2.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2607 -113.7945 -108.5471 0.0080 -10.1731 -0.3636

JOB |

Energies

Energy Value Units
SCF Done: -1561.83915805 Eh
Zero-point correction 0.260992 Eh
Thermal correction to Energy 0.281614 Eh
Thermal correction to Enthalpy 0.282558 Eh
Thermal correction to Gibbs Free Energy 0.210044 Eh
Sum of electronic and zero-point Energies -1561.578167 Eh
Sum of electronic and thermal Energies -1561.557544 Eh
Sum of electronic and thermal Enthalpies -1561.556600 Eh
Sum of electronic and thermal Free Energies -1561.629114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.0156 2.7533 2.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5934 -106.2090 -111.5689 8.5500 0.1586 -0.0045

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