GENERAL INFO

Title: 000201336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 2 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: -1227.89911798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0589 0.1363 1.3662 4.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2042 -117.9934 -123.0531 12.8054 -11.6438 9.3163

JOB |

Energies

Energy Value Units
SCF Done: -1227.89899507 Eh
Zero-point correction 0.399157 Eh
Thermal correction to Energy 0.423203 Eh
Thermal correction to Enthalpy 0.424148 Eh
Thermal correction to Gibbs Free Energy 0.342054 Eh
Sum of electronic and zero-point Energies -1227.499838 Eh
Sum of electronic and thermal Energies -1227.475792 Eh
Sum of electronic and thermal Enthalpies -1227.474847 Eh
Sum of electronic and thermal Free Energies -1227.556941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9606 -1.0606 -1.2422 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0795 -112.6171 -128.8004 -5.7912 15.7683 5.9519

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