GENERAL INFO

Title: 000050305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1732.81015165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9939 -8.0852 5.5271 9.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4328 -198.1411 -200.9577 12.6900 -5.9825 10.3455

JOB |

Energies

Energy Value Units
SCF Done: -1732.81013440 Eh
Zero-point correction 0.451349 Eh
Thermal correction to Energy 0.481542 Eh
Thermal correction to Enthalpy 0.482486 Eh
Thermal correction to Gibbs Free Energy 0.385745 Eh
Sum of electronic and zero-point Energies -1732.358786 Eh
Sum of electronic and thermal Energies -1732.328593 Eh
Sum of electronic and thermal Enthalpies -1732.327648 Eh
Sum of electronic and thermal Free Energies -1732.424389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5464 8.8112 -4.4586 9.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2670 -197.8160 -197.0927 -16.6478 6.9504 8.4173

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