GENERAL INFO

Title: 000052166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 1 O 3 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: -1492.55616600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9902 1.1558 -0.4566 15.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5834 -129.1872 -150.3935 -5.4167 1.3105 0.3888

JOB |

Energies

Energy Value Units
SCF Done: -1492.55610940 Eh
Zero-point correction 0.431080 Eh
Thermal correction to Energy 0.455183 Eh
Thermal correction to Enthalpy 0.456127 Eh
Thermal correction to Gibbs Free Energy 0.375719 Eh
Sum of electronic and zero-point Energies -1492.125030 Eh
Sum of electronic and thermal Energies -1492.100926 Eh
Sum of electronic and thermal Enthalpies -1492.099982 Eh
Sum of electronic and thermal Free Energies -1492.180391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4268 -1.7297 -0.7384 14.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0392 -128.1851 -149.9738 -11.5979 -1.9730 2.9788

Report data Creative Commons License
This HTML file Creative Commons License