GENERAL INFO

Title: 000106931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1082.86735450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9406 3.8744 -2.4599 6.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7692 -84.2448 -92.0063 -5.6165 -1.9680 -0.1906

JOB |

Energies

Energy Value Units
SCF Done: -1082.86735735 Eh
Zero-point correction 0.160740 Eh
Thermal correction to Energy 0.177570 Eh
Thermal correction to Enthalpy 0.178514 Eh
Thermal correction to Gibbs Free Energy 0.113360 Eh
Sum of electronic and zero-point Energies -1082.706617 Eh
Sum of electronic and thermal Energies -1082.689788 Eh
Sum of electronic and thermal Enthalpies -1082.688843 Eh
Sum of electronic and thermal Free Energies -1082.753998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9636 4.5234 -0.6465 6.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2257 -86.5677 -89.3051 1.6268 -4.8068 -3.4919

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