GENERAL INFO

Title: 000148409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 8 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: -1827.38709967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -8.6340 0.0060 8.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9972 -118.5695 -155.9090 -0.0247 -32.2550 -0.0401

JOB |

Energies

Energy Value Units
SCF Done: -1827.38710012 Eh
Zero-point correction 0.308707 Eh
Thermal correction to Energy 0.336143 Eh
Thermal correction to Enthalpy 0.337087 Eh
Thermal correction to Gibbs Free Energy 0.242431 Eh
Sum of electronic and zero-point Energies -1827.078393 Eh
Sum of electronic and thermal Energies -1827.050957 Eh
Sum of electronic and thermal Enthalpies -1827.050013 Eh
Sum of electronic and thermal Free Energies -1827.144669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -8.6340 -0.0079 8.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4750 -119.9807 -156.4311 0.0274 -32.2354 0.0206

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