GENERAL INFO

Title: 000221350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H36N2O2S
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: -1287.85442733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 3.7818 0.0035 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7131 -162.1876 -145.0866 -0.0143 3.2307 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1287.85425620 Eh
Zero-point correction 0.499256 Eh
Thermal correction to Energy 0.527073 Eh
Thermal correction to Enthalpy 0.528017 Eh
Thermal correction to Gibbs Free Energy 0.443938 Eh
Sum of electronic and zero-point Energies -1287.355000 Eh
Sum of electronic and thermal Energies -1287.327184 Eh
Sum of electronic and thermal Enthalpies -1287.326239 Eh
Sum of electronic and thermal Free Energies -1287.410318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 3.7821 0.0018 3.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1797 -160.5477 -145.6277 -0.0131 0.4806 -0.0075

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