GENERAL INFO

Title: 000099874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1560.51455943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6707 0.0000 3.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5350 -80.2670 -121.8335 -0.0010 5.2631 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1560.51455916 Eh
Zero-point correction 0.242656 Eh
Thermal correction to Energy 0.262513 Eh
Thermal correction to Enthalpy 0.263457 Eh
Thermal correction to Gibbs Free Energy 0.191285 Eh
Sum of electronic and zero-point Energies -1560.271904 Eh
Sum of electronic and thermal Energies -1560.252047 Eh
Sum of electronic and thermal Enthalpies -1560.251102 Eh
Sum of electronic and thermal Free Energies -1560.323274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6707 0.0000 3.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5495 -81.3032 -121.8189 0.0000 5.2386 0.0000

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