GENERAL INFO

Title: 000134325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1712.32669768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3271 4.2180 -2.3473 12.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5329 -122.2147 -167.6836 -16.0332 13.4975 2.9960

JOB |

Energies

Energy Value Units
SCF Done: -1712.32660971 Eh
Zero-point correction 0.455925 Eh
Thermal correction to Energy 0.484448 Eh
Thermal correction to Enthalpy 0.485393 Eh
Thermal correction to Gibbs Free Energy 0.395614 Eh
Sum of electronic and zero-point Energies -1711.870684 Eh
Sum of electronic and thermal Energies -1711.842161 Eh
Sum of electronic and thermal Enthalpies -1711.841217 Eh
Sum of electronic and thermal Free Energies -1711.930996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5714 9.8288 2.7992 11.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6292 -153.7002 -167.5806 -12.4847 -2.6621 14.2458

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