GENERAL INFO

Title: 000215713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2S
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: -1511.56561254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6696 -2.8523 0.6886 3.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0442 -198.4252 -165.3234 -6.4102 1.7737 -6.8908

JOB |

Energies

Energy Value Units
SCF Done: -1511.56553744 Eh
Zero-point correction 0.455682 Eh
Thermal correction to Energy 0.482411 Eh
Thermal correction to Enthalpy 0.483355 Eh
Thermal correction to Gibbs Free Energy 0.395012 Eh
Sum of electronic and zero-point Energies -1511.109856 Eh
Sum of electronic and thermal Energies -1511.083126 Eh
Sum of electronic and thermal Enthalpies -1511.082182 Eh
Sum of electronic and thermal Free Energies -1511.170525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9876 -1.4763 -0.5445 3.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8395 -188.0043 -165.2657 11.3300 -3.3649 6.4361

Report data Creative Commons License
This HTML file Creative Commons License