GENERAL INFO

Title: 000080512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50594
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: -1083.03381314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.2699 0.0003 2.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4208 -102.2012 -88.8641 0.0016 0.1093 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1083.03381311 Eh
Zero-point correction 0.164299 Eh
Thermal correction to Energy 0.179068 Eh
Thermal correction to Enthalpy 0.180013 Eh
Thermal correction to Gibbs Free Energy 0.118050 Eh
Sum of electronic and zero-point Energies -1082.869514 Eh
Sum of electronic and thermal Energies -1082.854745 Eh
Sum of electronic and thermal Enthalpies -1082.853801 Eh
Sum of electronic and thermal Free Energies -1082.915763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.2699 -0.0005 2.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4209 -101.8668 -88.8640 -0.0002 -0.1244 0.0001

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