GENERAL INFO

Title: 000268538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4S
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: -1332.87647638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0195 -6.1462 -3.1012 7.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5660 -141.0992 -124.1432 0.5331 2.2489 -8.4070

JOB |

Energies

Energy Value Units
SCF Done: -1332.87643994 Eh
Zero-point correction 0.269753 Eh
Thermal correction to Energy 0.290037 Eh
Thermal correction to Enthalpy 0.290981 Eh
Thermal correction to Gibbs Free Energy 0.217631 Eh
Sum of electronic and zero-point Energies -1332.606687 Eh
Sum of electronic and thermal Energies -1332.586403 Eh
Sum of electronic and thermal Enthalpies -1332.585459 Eh
Sum of electronic and thermal Free Energies -1332.658808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3241 5.5235 -1.5018 7.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8037 -138.6654 -120.9189 -9.0820 -1.2640 3.9201

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