GENERAL INFO

Title: 000279683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175228
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: -1333.09190061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8815 -4.1012 -1.0590 4.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2151 -128.8115 -121.6492 -7.1354 -4.0081 3.5055

JOB |

Energies

Energy Value Units
SCF Done: -1333.09187482 Eh
Zero-point correction 0.284964 Eh
Thermal correction to Energy 0.305888 Eh
Thermal correction to Enthalpy 0.306832 Eh
Thermal correction to Gibbs Free Energy 0.232775 Eh
Sum of electronic and zero-point Energies -1332.806911 Eh
Sum of electronic and thermal Energies -1332.785987 Eh
Sum of electronic and thermal Enthalpies -1332.785043 Eh
Sum of electronic and thermal Free Energies -1332.859100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 4.2143 -0.9515 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0097 -129.8037 -122.5321 -4.5881 3.6465 -2.4081

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