GENERAL INFO

Title: 000215904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26ClN3OS
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: -2064.07025032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7974 -1.9419 1.4805 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4264 -184.9689 -199.6820 0.6771 5.9841 6.8142

JOB |

Energies

Energy Value Units
SCF Done: -2064.07030041 Eh
Zero-point correction 0.452846 Eh
Thermal correction to Energy 0.482438 Eh
Thermal correction to Enthalpy 0.483382 Eh
Thermal correction to Gibbs Free Energy 0.387912 Eh
Sum of electronic and zero-point Energies -2063.617455 Eh
Sum of electronic and thermal Energies -2063.587863 Eh
Sum of electronic and thermal Enthalpies -2063.586919 Eh
Sum of electronic and thermal Free Energies -2063.682389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9517 0.6392 -2.2306 3.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1677 -183.9773 -199.8805 -4.2138 -4.6843 -5.0130

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