GENERAL INFO

Title: 000149575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 4 O 4 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: -1882.85349529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8483 3.5524 0.3292 4.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5898 -180.9173 -203.7844 4.9731 30.3765 3.8630

JOB |

Energies

Energy Value Units
SCF Done: -1882.85342729 Eh
Zero-point correction 0.439835 Eh
Thermal correction to Energy 0.473144 Eh
Thermal correction to Enthalpy 0.474088 Eh
Thermal correction to Gibbs Free Energy 0.369397 Eh
Sum of electronic and zero-point Energies -1882.413592 Eh
Sum of electronic and thermal Energies -1882.380284 Eh
Sum of electronic and thermal Enthalpies -1882.379339 Eh
Sum of electronic and thermal Free Energies -1882.484031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1631 3.2553 0.4906 4.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8265 -181.3444 -205.6593 13.4671 34.4847 2.6285

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