GENERAL INFO

Title: 000238597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO6S
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: -1403.40928273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4661 -2.6123 -1.3362 4.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4792 -152.2269 -122.6762 15.3785 9.8694 4.5590

JOB |

Energies

Energy Value Units
SCF Done: -1403.40928342 Eh
Zero-point correction 0.199676 Eh
Thermal correction to Energy 0.218575 Eh
Thermal correction to Enthalpy 0.219519 Eh
Thermal correction to Gibbs Free Energy 0.149000 Eh
Sum of electronic and zero-point Energies -1403.209608 Eh
Sum of electronic and thermal Energies -1403.190708 Eh
Sum of electronic and thermal Enthalpies -1403.189764 Eh
Sum of electronic and thermal Free Energies -1403.260283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4853 -2.6082 1.2935 4.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2577 -151.7650 -122.8922 -15.7869 9.8017 -4.8183

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