GENERAL INFO

Title: 000257477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161818
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: -1255.78782936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6837 1.4035 -2.4279 4.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0710 -114.4985 -115.9173 3.9565 -2.7175 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1255.78783371 Eh
Zero-point correction 0.250076 Eh
Thermal correction to Energy 0.269772 Eh
Thermal correction to Enthalpy 0.270716 Eh
Thermal correction to Gibbs Free Energy 0.199095 Eh
Sum of electronic and zero-point Energies -1255.537757 Eh
Sum of electronic and thermal Energies -1255.518062 Eh
Sum of electronic and thermal Enthalpies -1255.517118 Eh
Sum of electronic and thermal Free Energies -1255.588739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6044 1.4527 2.5163 4.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0313 -113.9433 -116.0971 -4.9839 -3.3430 0.4171

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