GENERAL INFO

Title: 000240360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O6S
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: -1350.62130365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4581 -3.8868 1.5319 6.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0650 -115.0661 -129.9266 -0.0529 -8.3368 2.0864

JOB |

Energies

Energy Value Units
SCF Done: -1350.62122621 Eh
Zero-point correction 0.227331 Eh
Thermal correction to Energy 0.247128 Eh
Thermal correction to Enthalpy 0.248072 Eh
Thermal correction to Gibbs Free Energy 0.177598 Eh
Sum of electronic and zero-point Energies -1350.393896 Eh
Sum of electronic and thermal Energies -1350.374098 Eh
Sum of electronic and thermal Enthalpies -1350.373154 Eh
Sum of electronic and thermal Free Energies -1350.443628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9262 3.1171 -1.5556 6.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8983 -114.1533 -129.7989 0.6869 8.9261 0.3484

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