GENERAL INFO

Title: 000240362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149658
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: -1350.59887100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 -1.6131 2.6855 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9568 -101.9114 -128.4607 -3.7790 11.3250 6.3891

JOB |

Energies

Energy Value Units
SCF Done: -1350.59885628 Eh
Zero-point correction 0.226104 Eh
Thermal correction to Energy 0.246513 Eh
Thermal correction to Enthalpy 0.247458 Eh
Thermal correction to Gibbs Free Energy 0.173645 Eh
Sum of electronic and zero-point Energies -1350.372753 Eh
Sum of electronic and thermal Energies -1350.352343 Eh
Sum of electronic and thermal Enthalpies -1350.351399 Eh
Sum of electronic and thermal Free Energies -1350.425211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9602 1.4818 -2.7521 3.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3466 -100.9115 -128.8374 1.5756 -10.8138 4.6096

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