GENERAL INFO

Title: 000270458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2S
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: -1092.51468482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4249 1.1697 1.4966 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4044 -108.6645 -115.9325 -7.8722 -5.7683 3.8688

JOB |

Energies

Energy Value Units
SCF Done: -1092.51462541 Eh
Zero-point correction 0.359027 Eh
Thermal correction to Energy 0.379204 Eh
Thermal correction to Enthalpy 0.380148 Eh
Thermal correction to Gibbs Free Energy 0.306967 Eh
Sum of electronic and zero-point Energies -1092.155599 Eh
Sum of electronic and thermal Energies -1092.135421 Eh
Sum of electronic and thermal Enthalpies -1092.134477 Eh
Sum of electronic and thermal Free Energies -1092.207659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5161 1.0001 -1.5286 2.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5645 -109.5132 -115.5011 6.2982 -6.4439 -4.6821

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