GENERAL INFO

Title: 000174568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 8 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: -1233.20789337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2100 2.7745 -5.1679 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9571 -102.9342 -99.0992 -4.9324 1.1891 -1.8226

JOB |

Energies

Energy Value Units
SCF Done: -1233.20794922 Eh
Zero-point correction 0.169051 Eh
Thermal correction to Energy 0.186940 Eh
Thermal correction to Enthalpy 0.187884 Eh
Thermal correction to Gibbs Free Energy 0.121847 Eh
Sum of electronic and zero-point Energies -1233.038898 Eh
Sum of electronic and thermal Energies -1233.021009 Eh
Sum of electronic and thermal Enthalpies -1233.020065 Eh
Sum of electronic and thermal Free Energies -1233.086102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8603 -4.4660 3.8974 5.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1970 -96.7051 -101.6299 -0.9041 0.5889 -2.7334

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