GENERAL INFO

Title: 000095335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -932.862471937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7244 4.1037 0.1487 4.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9986 -75.2082 -75.3043 -8.2768 -5.3233 -1.2241

JOB |

Energies

Energy Value Units
SCF Done: -932.862477960 Eh
Zero-point correction 0.155185 Eh
Thermal correction to Energy 0.168858 Eh
Thermal correction to Enthalpy 0.169802 Eh
Thermal correction to Gibbs Free Energy 0.112396 Eh
Sum of electronic and zero-point Energies -932.707293 Eh
Sum of electronic and thermal Energies -932.693620 Eh
Sum of electronic and thermal Enthalpies -932.692676 Eh
Sum of electronic and thermal Free Energies -932.750082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7551 -4.0833 0.2856 4.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9060 -73.2839 -75.5057 -7.7897 5.2674 1.1182

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