GENERAL INFO

Title: 000210279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 3 S 2
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: -1586.75550922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1694 2.9958 -1.0622 6.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0082 -130.1631 -140.0099 -11.4022 1.9539 3.1987

JOB |

Energies

Energy Value Units
SCF Done: -1586.75542593 Eh
Zero-point correction 0.388672 Eh
Thermal correction to Energy 0.413779 Eh
Thermal correction to Enthalpy 0.414723 Eh
Thermal correction to Gibbs Free Energy 0.329169 Eh
Sum of electronic and zero-point Energies -1586.366754 Eh
Sum of electronic and thermal Energies -1586.341647 Eh
Sum of electronic and thermal Enthalpies -1586.340703 Eh
Sum of electronic and thermal Free Energies -1586.426257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8188 0.9874 0.8379 6.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8236 -129.8837 -138.2470 -8.7242 -3.2788 4.0558

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