GENERAL INFO

Title: 000149729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83004
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: -1695.73533967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7970 0.5866 -0.2922 5.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6056 -177.1403 -169.0688 -18.2986 0.3221 3.7594

JOB |

Energies

Energy Value Units
SCF Done: -1695.73530203 Eh
Zero-point correction 0.448629 Eh
Thermal correction to Energy 0.478750 Eh
Thermal correction to Enthalpy 0.479695 Eh
Thermal correction to Gibbs Free Energy 0.386775 Eh
Sum of electronic and zero-point Energies -1695.286673 Eh
Sum of electronic and thermal Energies -1695.256552 Eh
Sum of electronic and thermal Enthalpies -1695.255607 Eh
Sum of electronic and thermal Free Energies -1695.348527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8181 0.0433 -0.4202 5.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6669 -171.0315 -173.1895 -10.9915 6.8879 4.7846

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