GENERAL INFO

Title: 000174716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1824.99057689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4582 3.0624 1.8524 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.9866 -198.4404 -180.7263 29.5681 14.8883 -4.5037

JOB |

Energies

Energy Value Units
SCF Done: -1824.99052687 Eh
Zero-point correction 0.448683 Eh
Thermal correction to Energy 0.479992 Eh
Thermal correction to Enthalpy 0.480936 Eh
Thermal correction to Gibbs Free Energy 0.384655 Eh
Sum of electronic and zero-point Energies -1824.541844 Eh
Sum of electronic and thermal Energies -1824.510535 Eh
Sum of electronic and thermal Enthalpies -1824.509591 Eh
Sum of electronic and thermal Free Energies -1824.605872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 3.5575 0.5717 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.2772 -189.9077 -183.4135 -25.9033 -7.6276 -6.6072

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