GENERAL INFO

Title: 000000494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 4 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: -934.033578303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3876 1.3239 0.6257 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5357 -70.0780 -77.7801 5.1630 0.9738 0.8350

JOB |

Energies

Energy Value Units
SCF Done: -934.033602083 Eh
Zero-point correction 0.181315 Eh
Thermal correction to Energy 0.194485 Eh
Thermal correction to Enthalpy 0.195429 Eh
Thermal correction to Gibbs Free Energy 0.139790 Eh
Sum of electronic and zero-point Energies -933.852287 Eh
Sum of electronic and thermal Energies -933.839117 Eh
Sum of electronic and thermal Enthalpies -933.838173 Eh
Sum of electronic and thermal Free Energies -933.893812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4470 1.2293 -0.6818 2.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2619 -69.1229 -77.9687 -5.2901 0.0111 -0.4959

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