GENERAL INFO

Title: 000006433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 4 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: -1411.45005212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4185 1.6847 1.3685 5.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1493 -96.9235 -112.1158 -14.7605 -2.5558 2.5417

JOB |

Energies

Energy Value Units
SCF Done: -1411.44999205 Eh
Zero-point correction 0.253173 Eh
Thermal correction to Energy 0.273274 Eh
Thermal correction to Enthalpy 0.274218 Eh
Thermal correction to Gibbs Free Energy 0.204680 Eh
Sum of electronic and zero-point Energies -1411.196819 Eh
Sum of electronic and thermal Energies -1411.176718 Eh
Sum of electronic and thermal Enthalpies -1411.175774 Eh
Sum of electronic and thermal Free Energies -1411.245312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3902 1.9445 1.1132 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6020 -95.5000 -112.7706 -14.9962 -0.6939 1.4187

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