GENERAL INFO

Title: 000051138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 N 1 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: -1195.81544698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7830 1.7370 -0.0366 22.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
14.1542 -124.9224 -126.7007 -13.0993 -5.4798 6.8637

JOB |

Energies

Energy Value Units
SCF Done: -1195.81538731 Eh
Zero-point correction 0.490013 Eh
Thermal correction to Energy 0.516512 Eh
Thermal correction to Enthalpy 0.517456 Eh
Thermal correction to Gibbs Free Energy 0.424317 Eh
Sum of electronic and zero-point Energies -1195.325375 Eh
Sum of electronic and thermal Energies -1195.298876 Eh
Sum of electronic and thermal Enthalpies -1195.297931 Eh
Sum of electronic and thermal Free Energies -1195.391070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.2537 4.4190 0.4907 23.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
17.1554 -113.7475 -132.8823 30.8056 0.6159 -0.6446

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