GENERAL INFO

Title: 000153779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 4 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: -1768.51424105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7283 -5.4741 1.5053 11.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9974 -183.8603 -200.7273 -26.0439 8.4435 0.8507

JOB |

Energies

Energy Value Units
SCF Done: -1768.51418645 Eh
Zero-point correction 0.411233 Eh
Thermal correction to Energy 0.440303 Eh
Thermal correction to Enthalpy 0.441247 Eh
Thermal correction to Gibbs Free Energy 0.349679 Eh
Sum of electronic and zero-point Energies -1768.102954 Eh
Sum of electronic and thermal Energies -1768.073884 Eh
Sum of electronic and thermal Enthalpies -1768.072940 Eh
Sum of electronic and thermal Free Energies -1768.164508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0254 -4.7271 2.0066 11.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6639 -181.5944 -199.0554 -18.8098 9.0580 -4.2149

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