GENERAL INFO

Title: 000206584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3S
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: -1105.68936845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -3.9924 -0.0798 5.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9231 -106.2216 -106.3311 4.7773 -1.0410 -1.0258

JOB |

Energies

Energy Value Units
SCF Done: -1105.68930813 Eh
Zero-point correction 0.245224 Eh
Thermal correction to Energy 0.262690 Eh
Thermal correction to Enthalpy 0.263634 Eh
Thermal correction to Gibbs Free Energy 0.197333 Eh
Sum of electronic and zero-point Energies -1105.444084 Eh
Sum of electronic and thermal Energies -1105.426618 Eh
Sum of electronic and thermal Enthalpies -1105.425674 Eh
Sum of electronic and thermal Free Energies -1105.491975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6771 -3.6965 -0.0080 5.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4006 -106.2471 -106.2895 2.8196 -0.0748 -0.0604

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