GENERAL INFO

Title: 000245743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NS
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: -1037.24164282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3225 0.2299 -1.5829 2.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7961 -104.8979 -116.1804 -0.0568 1.1103 1.1754

JOB |

Energies

Energy Value Units
SCF Done: -1037.24171004 Eh
Zero-point correction 0.345101 Eh
Thermal correction to Energy 0.362261 Eh
Thermal correction to Enthalpy 0.363205 Eh
Thermal correction to Gibbs Free Energy 0.299932 Eh
Sum of electronic and zero-point Energies -1036.896609 Eh
Sum of electronic and thermal Energies -1036.879449 Eh
Sum of electronic and thermal Enthalpies -1036.878505 Eh
Sum of electronic and thermal Free Energies -1036.941778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -0.0916 1.5302 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2539 -104.7795 -116.4706 -0.0800 0.1805 0.2012

Report data Creative Commons License
This HTML file Creative Commons License