GENERAL INFO

Title: 000210287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122467
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: -1626.01477162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7243 2.5658 1.1571 6.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1909 -135.1243 -148.2294 15.1849 4.8089 -1.7647

JOB |

Energies

Energy Value Units
SCF Done: -1626.01466779 Eh
Zero-point correction 0.416848 Eh
Thermal correction to Energy 0.442908 Eh
Thermal correction to Enthalpy 0.443852 Eh
Thermal correction to Gibbs Free Energy 0.356379 Eh
Sum of electronic and zero-point Energies -1625.597819 Eh
Sum of electronic and thermal Energies -1625.571760 Eh
Sum of electronic and thermal Enthalpies -1625.570815 Eh
Sum of electronic and thermal Free Energies -1625.658288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1000 1.8679 -0.0372 6.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3688 -134.3293 -143.3667 4.9921 -0.5392 -7.4148

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