GENERAL INFO

Title: 000105205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 3 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: -1228.08323640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6311 -3.4115 0.7189 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3749 -131.6345 -129.4602 -9.2416 13.8815 1.9160

JOB |

Energies

Energy Value Units
SCF Done: -1228.08327101 Eh
Zero-point correction 0.414642 Eh
Thermal correction to Energy 0.439910 Eh
Thermal correction to Enthalpy 0.440854 Eh
Thermal correction to Gibbs Free Energy 0.353572 Eh
Sum of electronic and zero-point Energies -1227.668629 Eh
Sum of electronic and thermal Energies -1227.643361 Eh
Sum of electronic and thermal Enthalpies -1227.642417 Eh
Sum of electronic and thermal Free Energies -1227.729699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5746 2.7040 -2.3167 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4684 -130.0311 -131.8130 1.9255 -16.2894 2.5845

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