GENERAL INFO

Title: 000151466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5 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: -1009.15333588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8564 -2.4561 0.0747 3.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9480 -79.6159 -78.4514 6.5417 -12.6537 -0.8456

JOB |

Energies

Energy Value Units
SCF Done: -1009.15343487 Eh
Zero-point correction 0.185076 Eh
Thermal correction to Energy 0.199477 Eh
Thermal correction to Enthalpy 0.200421 Eh
Thermal correction to Gibbs Free Energy 0.142688 Eh
Sum of electronic and zero-point Energies -1008.968359 Eh
Sum of electronic and thermal Energies -1008.953958 Eh
Sum of electronic and thermal Enthalpies -1008.953014 Eh
Sum of electronic and thermal Free Energies -1009.010747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5603 2.7340 -0.4128 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0224 -78.6616 -76.1815 -6.1443 12.2510 -2.5034

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