GENERAL INFO

Title: 000124142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 7 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: -1158.09108702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2794 0.2143 0.3488 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4850 -70.8157 -97.9776 -0.4972 3.1396 -2.8408

JOB |

Energies

Energy Value Units
SCF Done: -1158.09106082 Eh
Zero-point correction 0.165759 Eh
Thermal correction to Energy 0.182715 Eh
Thermal correction to Enthalpy 0.183659 Eh
Thermal correction to Gibbs Free Energy 0.119981 Eh
Sum of electronic and zero-point Energies -1157.925301 Eh
Sum of electronic and thermal Energies -1157.908346 Eh
Sum of electronic and thermal Enthalpies -1157.907401 Eh
Sum of electronic and thermal Free Energies -1157.971080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2235 0.5121 0.3943 2.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6460 -76.1696 -97.3272 14.5301 -1.0111 5.1510

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