GENERAL INFO

Title: 000296320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2S
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: -1472.34598598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5547 0.5501 0.6635 1.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4681 -149.6056 -175.0765 2.4979 -4.9802 -1.3007

JOB |

Energies

Energy Value Units
SCF Done: -1472.34592575 Eh
Zero-point correction 0.426148 Eh
Thermal correction to Energy 0.452497 Eh
Thermal correction to Enthalpy 0.453441 Eh
Thermal correction to Gibbs Free Energy 0.366246 Eh
Sum of electronic and zero-point Energies -1471.919778 Eh
Sum of electronic and thermal Energies -1471.893429 Eh
Sum of electronic and thermal Enthalpies -1471.892485 Eh
Sum of electronic and thermal Free Energies -1471.979680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5678 0.1012 0.8483 1.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1866 -155.6663 -169.5014 3.8363 -2.8586 10.7900

Report data Creative Commons License
This HTML file Creative Commons License