GENERAL INFO

Title: 000054294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 2 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1095.28940983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.5237 1.6634 1.7011 21.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
23.8378 -106.0466 -111.0791 11.1808 18.5729 -1.3365

JOB |

Energies

Energy Value Units
SCF Done: -1095.28936442 Eh
Zero-point correction 0.417407 Eh
Thermal correction to Energy 0.439392 Eh
Thermal correction to Enthalpy 0.440336 Eh
Thermal correction to Gibbs Free Energy 0.361366 Eh
Sum of electronic and zero-point Energies -1094.871958 Eh
Sum of electronic and thermal Energies -1094.849972 Eh
Sum of electronic and thermal Enthalpies -1094.849028 Eh
Sum of electronic and thermal Free Energies -1094.927999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6425 -4.1045 -0.0444 22.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
23.9014 -106.6159 -107.1733 -30.6247 -5.2416 -2.2290

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