GENERAL INFO

Title: 000149730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 4 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1695.73770004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7863 1.2556 -0.0509 5.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7019 -172.8160 -169.1622 -3.3773 4.6794 2.8040

JOB |

Energies

Energy Value Units
SCF Done: -1695.73773542 Eh
Zero-point correction 0.448648 Eh
Thermal correction to Energy 0.478844 Eh
Thermal correction to Enthalpy 0.479788 Eh
Thermal correction to Gibbs Free Energy 0.386619 Eh
Sum of electronic and zero-point Energies -1695.289088 Eh
Sum of electronic and thermal Energies -1695.258891 Eh
Sum of electronic and thermal Enthalpies -1695.257947 Eh
Sum of electronic and thermal Free Energies -1695.351116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8736 0.6201 -0.4323 5.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.0726 -170.8370 -171.5218 6.5625 4.6145 2.9046

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