GENERAL INFO

Title: 000245503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O6S
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: -1236.58443737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9771 -4.7786 0.0008 5.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3632 -117.1910 -105.5163 -4.2346 0.0037 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1236.58443736 Eh
Zero-point correction 0.211095 Eh
Thermal correction to Energy 0.229556 Eh
Thermal correction to Enthalpy 0.230500 Eh
Thermal correction to Gibbs Free Energy 0.163105 Eh
Sum of electronic and zero-point Energies -1236.373342 Eh
Sum of electronic and thermal Energies -1236.354881 Eh
Sum of electronic and thermal Enthalpies -1236.353937 Eh
Sum of electronic and thermal Free Energies -1236.421332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9849 4.7737 0.0008 5.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4007 -116.6026 -105.5163 -4.3104 -0.0030 -0.0005

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