GENERAL INFO

Title: 000233670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138578
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: -1131.75056806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1392 -0.5362 1.7179 1.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6288 -125.0346 -121.2238 5.3841 -3.3894 6.1637

JOB |

Energies

Energy Value Units
SCF Done: -1131.75051629 Eh
Zero-point correction 0.390111 Eh
Thermal correction to Energy 0.410774 Eh
Thermal correction to Enthalpy 0.411718 Eh
Thermal correction to Gibbs Free Energy 0.338134 Eh
Sum of electronic and zero-point Energies -1131.360405 Eh
Sum of electronic and thermal Energies -1131.339742 Eh
Sum of electronic and thermal Enthalpies -1131.338798 Eh
Sum of electronic and thermal Free Energies -1131.412382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1497 1.2133 1.3282 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5595 -128.6899 -117.0564 5.7891 0.1773 -2.2183

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