GENERAL INFO

Title: 000233343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23ClN2S
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: -1551.88029398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3160 2.0534 -2.5482 4.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4745 -132.1760 -129.0490 -3.2322 -9.2479 -2.8772

JOB |

Energies

Energy Value Units
SCF Done: -1551.88017525 Eh
Zero-point correction 0.353154 Eh
Thermal correction to Energy 0.372825 Eh
Thermal correction to Enthalpy 0.373769 Eh
Thermal correction to Gibbs Free Energy 0.302771 Eh
Sum of electronic and zero-point Energies -1551.527021 Eh
Sum of electronic and thermal Energies -1551.507351 Eh
Sum of electronic and thermal Enthalpies -1551.506407 Eh
Sum of electronic and thermal Free Energies -1551.577404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5051 2.1843 -2.2422 4.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5617 -131.4032 -126.7957 -2.9824 -7.3973 -3.3585

Report data Creative Commons License
This HTML file Creative Commons License