GENERAL INFO

Title: 000092624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1712.71821244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6381 -1.2690 -0.7264 3.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2463 -154.2691 -138.5973 0.0939 4.3344 14.5850

JOB |

Energies

Energy Value Units
SCF Done: -1712.71818518 Eh
Zero-point correction 0.264949 Eh
Thermal correction to Energy 0.287431 Eh
Thermal correction to Enthalpy 0.288375 Eh
Thermal correction to Gibbs Free Energy 0.211569 Eh
Sum of electronic and zero-point Energies -1712.453236 Eh
Sum of electronic and thermal Energies -1712.430754 Eh
Sum of electronic and thermal Enthalpies -1712.429810 Eh
Sum of electronic and thermal Free Energies -1712.506616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7051 -0.6991 1.1354 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4849 -162.6769 -129.5949 -1.7967 4.7488 -3.3070

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