GENERAL INFO

Title: 000290467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO6S
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: -1409.62909191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4394 3.2877 1.9882 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6901 -130.6492 -131.8759 12.5038 1.1037 6.4217

JOB |

Energies

Energy Value Units
SCF Done: -1409.62904613 Eh
Zero-point correction 0.314611 Eh
Thermal correction to Energy 0.336383 Eh
Thermal correction to Enthalpy 0.337328 Eh
Thermal correction to Gibbs Free Energy 0.262406 Eh
Sum of electronic and zero-point Energies -1409.314435 Eh
Sum of electronic and thermal Energies -1409.292663 Eh
Sum of electronic and thermal Enthalpies -1409.291719 Eh
Sum of electronic and thermal Free Energies -1409.366641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8463 -2.0837 3.0142 4.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4902 -130.2637 -128.4766 10.8436 -4.5604 -5.7218

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