GENERAL INFO

Title: 000149723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1731.60514260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0556 0.9914 -0.0641 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3873 -159.9307 -166.0166 -6.9730 17.2960 -6.5744

JOB |

Energies

Energy Value Units
SCF Done: -1731.60508614 Eh
Zero-point correction 0.425008 Eh
Thermal correction to Energy 0.455538 Eh
Thermal correction to Enthalpy 0.456482 Eh
Thermal correction to Gibbs Free Energy 0.359921 Eh
Sum of electronic and zero-point Energies -1731.180078 Eh
Sum of electronic and thermal Energies -1731.149548 Eh
Sum of electronic and thermal Enthalpies -1731.148604 Eh
Sum of electronic and thermal Free Energies -1731.245165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1256 -0.5984 -0.2446 4.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.2034 -160.2465 -169.2697 20.3555 -16.7420 -2.6411

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