GENERAL INFO

Title: 000236032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O6S
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: -1387.43502875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2131 -6.0180 -3.7643 7.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7057 -121.7588 -149.4298 -23.4616 -10.4188 4.2145

JOB |

Energies

Energy Value Units
SCF Done: -1387.43502638 Eh
Zero-point correction 0.210084 Eh
Thermal correction to Energy 0.229266 Eh
Thermal correction to Enthalpy 0.230210 Eh
Thermal correction to Gibbs Free Energy 0.160834 Eh
Sum of electronic and zero-point Energies -1387.224942 Eh
Sum of electronic and thermal Energies -1387.205760 Eh
Sum of electronic and thermal Enthalpies -1387.204816 Eh
Sum of electronic and thermal Free Energies -1387.274193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3042 -2.9302 -6.4333 7.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9703 -134.5974 -136.7416 -13.8648 -21.9033 13.8835

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