GENERAL INFO

Title: 000257471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO5S
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: -1255.79196843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5323 2.4796 -6.0793 7.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9121 -110.1360 -114.4033 9.5792 8.1196 1.1196

JOB |

Energies

Energy Value Units
SCF Done: -1255.79181434 Eh
Zero-point correction 0.249596 Eh
Thermal correction to Energy 0.268446 Eh
Thermal correction to Enthalpy 0.269390 Eh
Thermal correction to Gibbs Free Energy 0.201713 Eh
Sum of electronic and zero-point Energies -1255.542219 Eh
Sum of electronic and thermal Energies -1255.523369 Eh
Sum of electronic and thermal Enthalpies -1255.522424 Eh
Sum of electronic and thermal Free Energies -1255.590101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9596 2.5947 -5.8335 7.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3403 -112.7626 -115.8923 8.6246 8.7515 -0.0372

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