GENERAL INFO

Title: 000096119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64617
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: -1561.70280306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2123 3.2330 4.1736 6.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8735 -111.0465 -114.7467 5.1206 -4.7784 -13.6663

JOB |

Energies

Energy Value Units
SCF Done: -1561.70279723 Eh
Zero-point correction 0.262349 Eh
Thermal correction to Energy 0.283827 Eh
Thermal correction to Enthalpy 0.284771 Eh
Thermal correction to Gibbs Free Energy 0.211449 Eh
Sum of electronic and zero-point Energies -1561.440448 Eh
Sum of electronic and thermal Energies -1561.418970 Eh
Sum of electronic and thermal Enthalpies -1561.418026 Eh
Sum of electronic and thermal Free Energies -1561.491349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5908 4.4393 3.6077 6.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6541 -111.9964 -117.1992 4.7898 -7.2937 -10.3165

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