GENERAL INFO

Title: 000258669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2S
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: -1131.74807842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1865 0.7401 -1.8231 2.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8716 -116.7147 -126.5912 -1.0501 9.6748 2.0766

JOB |

Energies

Energy Value Units
SCF Done: -1131.74805215 Eh
Zero-point correction 0.389537 Eh
Thermal correction to Energy 0.410894 Eh
Thermal correction to Enthalpy 0.411838 Eh
Thermal correction to Gibbs Free Energy 0.333809 Eh
Sum of electronic and zero-point Energies -1131.358515 Eh
Sum of electronic and thermal Energies -1131.337158 Eh
Sum of electronic and thermal Enthalpies -1131.336214 Eh
Sum of electronic and thermal Free Energies -1131.414243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1825 -0.8131 1.7942 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0515 -117.0485 -126.2164 1.1100 -8.8307 2.7095

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