GENERAL INFO

Title: 000210289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -1626.01155959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2366 -0.9361 1.3306 6.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2914 -139.0339 -140.3114 1.7749 -3.8559 5.7095

JOB |

Energies

Energy Value Units
SCF Done: -1626.01146635 Eh
Zero-point correction 0.417842 Eh
Thermal correction to Energy 0.442705 Eh
Thermal correction to Enthalpy 0.443649 Eh
Thermal correction to Gibbs Free Energy 0.359311 Eh
Sum of electronic and zero-point Energies -1625.593624 Eh
Sum of electronic and thermal Energies -1625.568761 Eh
Sum of electronic and thermal Enthalpies -1625.567817 Eh
Sum of electronic and thermal Free Energies -1625.652155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2537 1.5609 0.0398 6.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0061 -144.6794 -134.8087 -3.0051 -4.4967 2.1315

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