GENERAL INFO

Title: 000233033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO4S
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: -1176.03542647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0456 0.2203 -0.3238 5.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6715 -105.7331 -103.9041 -1.1047 9.5902 -0.5207

JOB |

Energies

Energy Value Units
SCF Done: -1176.03542622 Eh
Zero-point correction 0.161693 Eh
Thermal correction to Energy 0.175834 Eh
Thermal correction to Enthalpy 0.176778 Eh
Thermal correction to Gibbs Free Energy 0.118657 Eh
Sum of electronic and zero-point Energies -1175.873733 Eh
Sum of electronic and thermal Energies -1175.859592 Eh
Sum of electronic and thermal Enthalpies -1175.858648 Eh
Sum of electronic and thermal Free Energies -1175.916769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0552 -0.2354 0.0477 5.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8007 -104.2786 -105.8264 -9.3820 0.2394 -0.0403

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