GENERAL INFO

Title: 000210288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122464
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: -1626.01567358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1496 -1.5685 1.3864 6.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0091 -143.3258 -137.6382 4.1490 -6.5641 4.1031

JOB |

Energies

Energy Value Units
SCF Done: -1626.01554563 Eh
Zero-point correction 0.416457 Eh
Thermal correction to Energy 0.440877 Eh
Thermal correction to Enthalpy 0.441822 Eh
Thermal correction to Gibbs Free Energy 0.359690 Eh
Sum of electronic and zero-point Energies -1625.599089 Eh
Sum of electronic and thermal Energies -1625.574668 Eh
Sum of electronic and thermal Enthalpies -1625.573724 Eh
Sum of electronic and thermal Free Energies -1625.655856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2816 -1.5844 0.4987 6.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7403 -143.1452 -136.5667 -1.3134 2.3630 3.3555

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