GENERAL INFO

Title: 000269934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NS
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: -1074.12736867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8218 -3.2779 -0.0113 3.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0180 -121.8348 -108.8340 -11.5293 -0.0337 -0.0452

JOB |

Energies

Energy Value Units
SCF Done: -1074.12735815 Eh
Zero-point correction 0.334596 Eh
Thermal correction to Energy 0.350161 Eh
Thermal correction to Enthalpy 0.351105 Eh
Thermal correction to Gibbs Free Energy 0.291336 Eh
Sum of electronic and zero-point Energies -1073.792762 Eh
Sum of electronic and thermal Energies -1073.777197 Eh
Sum of electronic and thermal Enthalpies -1073.776253 Eh
Sum of electronic and thermal Free Energies -1073.836022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7998 -3.2899 0.0003 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0887 -121.1829 -108.8341 -11.9546 0.0042 0.0060

Report data Creative Commons License
This HTML file Creative Commons License