GENERAL INFO

Title: 000129434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 10 S 1
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: -1711.32289313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1032 -2.0010 -0.4010 3.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1894 -171.3482 -154.5083 -0.2090 11.1829 -2.3343

JOB |

Energies

Energy Value Units
SCF Done: -1711.32278932 Eh
Zero-point correction 0.352478 Eh
Thermal correction to Energy 0.379340 Eh
Thermal correction to Enthalpy 0.380284 Eh
Thermal correction to Gibbs Free Energy 0.292779 Eh
Sum of electronic and zero-point Energies -1710.970311 Eh
Sum of electronic and thermal Energies -1710.943449 Eh
Sum of electronic and thermal Enthalpies -1710.942505 Eh
Sum of electronic and thermal Free Energies -1711.030011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1893 1.9018 0.0971 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4190 -171.4468 -153.4229 1.1737 -8.9664 -0.2672

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