GENERAL INFO

Title: 000268659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3S
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: -1063.88737225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1202 -3.2941 -1.8200 6.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8842 -97.4467 -104.2288 -6.2222 5.4161 -0.9949

JOB |

Energies

Energy Value Units
SCF Done: -1063.88736978 Eh
Zero-point correction 0.171472 Eh
Thermal correction to Energy 0.185524 Eh
Thermal correction to Enthalpy 0.186468 Eh
Thermal correction to Gibbs Free Energy 0.131002 Eh
Sum of electronic and zero-point Energies -1063.715897 Eh
Sum of electronic and thermal Energies -1063.701846 Eh
Sum of electronic and thermal Enthalpies -1063.700902 Eh
Sum of electronic and thermal Free Energies -1063.756368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2216 3.1057 -1.8635 6.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6011 -97.1763 -104.4285 -6.4598 -4.7614 0.5394

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