GENERAL INFO

Title: 000057743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -1282.05569866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4470 -3.2360 1.3425 6.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9425 -124.2697 -138.7592 5.7539 -2.9047 3.2228

JOB |

Energies

Energy Value Units
SCF Done: -1282.05567691 Eh
Zero-point correction 0.395604 Eh
Thermal correction to Energy 0.420607 Eh
Thermal correction to Enthalpy 0.421551 Eh
Thermal correction to Gibbs Free Energy 0.336641 Eh
Sum of electronic and zero-point Energies -1281.660073 Eh
Sum of electronic and thermal Energies -1281.635070 Eh
Sum of electronic and thermal Enthalpies -1281.634126 Eh
Sum of electronic and thermal Free Energies -1281.719036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0847 1.1205 1.9136 6.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9606 -124.0671 -140.2511 -4.4935 1.7740 -0.1395

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