GENERAL INFO

Title: 000220469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2S
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: -1093.75047380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0004 -5.0816 5.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7317 -118.8902 -121.6099 -0.5565 0.0028 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1093.75046177 Eh
Zero-point correction 0.390851 Eh
Thermal correction to Energy 0.408711 Eh
Thermal correction to Enthalpy 0.409655 Eh
Thermal correction to Gibbs Free Energy 0.343661 Eh
Sum of electronic and zero-point Energies -1093.359611 Eh
Sum of electronic and thermal Energies -1093.341751 Eh
Sum of electronic and thermal Enthalpies -1093.340807 Eh
Sum of electronic and thermal Free Energies -1093.406800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.0818 0.0011 5.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7164 -121.1584 -118.9059 0.0001 0.3278 0.0017

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