GENERAL INFO

Title: 000291812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO5S
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: -1333.32111584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9394 1.6412 0.1626 5.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5405 -138.2079 -124.2180 -4.5816 1.9338 1.9669

JOB |

Energies

Energy Value Units
SCF Done: -1333.32114208 Eh
Zero-point correction 0.284236 Eh
Thermal correction to Energy 0.305908 Eh
Thermal correction to Enthalpy 0.306852 Eh
Thermal correction to Gibbs Free Energy 0.231748 Eh
Sum of electronic and zero-point Energies -1333.036906 Eh
Sum of electronic and thermal Energies -1333.015234 Eh
Sum of electronic and thermal Enthalpies -1333.014290 Eh
Sum of electronic and thermal Free Energies -1333.089394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9882 1.3935 0.5498 5.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9834 -139.2249 -124.0167 -2.2128 0.5025 -1.1943

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