GENERAL INFO

Title: 000050304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 4 O 1 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: -1620.74406424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4006 4.1873 2.1307 5.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4750 -175.4980 -185.9365 0.2124 4.7872 -0.3450

JOB |

Energies

Energy Value Units
SCF Done: -1620.74404981 Eh
Zero-point correction 0.453526 Eh
Thermal correction to Energy 0.480733 Eh
Thermal correction to Enthalpy 0.481678 Eh
Thermal correction to Gibbs Free Energy 0.390471 Eh
Sum of electronic and zero-point Energies -1620.290524 Eh
Sum of electronic and thermal Energies -1620.263316 Eh
Sum of electronic and thermal Enthalpies -1620.262372 Eh
Sum of electronic and thermal Free Energies -1620.353579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2426 4.4151 1.8214 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4326 -174.7102 -185.9371 -0.7005 3.3043 -1.0086

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