GENERAL INFO

Title: 000211730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4S
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: -1259.18272364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0826 6.0696 -2.6790 7.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1961 -130.8731 -124.5136 -5.5202 18.4775 -6.5403

JOB |

Energies

Energy Value Units
SCF Done: -1259.18271937 Eh
Zero-point correction 0.300978 Eh
Thermal correction to Energy 0.322074 Eh
Thermal correction to Enthalpy 0.323019 Eh
Thermal correction to Gibbs Free Energy 0.247844 Eh
Sum of electronic and zero-point Energies -1258.881741 Eh
Sum of electronic and thermal Energies -1258.860645 Eh
Sum of electronic and thermal Enthalpies -1258.859701 Eh
Sum of electronic and thermal Free Energies -1258.934875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4771 6.0926 2.0764 7.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5557 -129.0784 -125.9776 7.1831 18.6183 6.2072

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