GENERAL INFO

Title: 000068780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 6 S 1
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: -1315.08654977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0827 -4.9067 0.0009 5.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9295 -131.0178 -118.1953 -3.7958 0.0186 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1315.08654961 Eh
Zero-point correction 0.267034 Eh
Thermal correction to Energy 0.288388 Eh
Thermal correction to Enthalpy 0.289333 Eh
Thermal correction to Gibbs Free Energy 0.214256 Eh
Sum of electronic and zero-point Energies -1314.819515 Eh
Sum of electronic and thermal Energies -1314.798161 Eh
Sum of electronic and thermal Enthalpies -1314.797217 Eh
Sum of electronic and thermal Free Energies -1314.872294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0861 -4.9046 0.0008 5.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9909 -130.3609 -118.1953 3.9186 0.0021 -0.0031

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