GENERAL INFO

Title: 000064919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38894
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: -1731.63503975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6210 -5.2567 4.5957 12.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2478 -196.6718 -189.5493 4.6665 -2.4224 5.4753

JOB |

Energies

Energy Value Units
SCF Done: -1731.63496148 Eh
Zero-point correction 0.428282 Eh
Thermal correction to Energy 0.458123 Eh
Thermal correction to Enthalpy 0.459067 Eh
Thermal correction to Gibbs Free Energy 0.364570 Eh
Sum of electronic and zero-point Energies -1731.206680 Eh
Sum of electronic and thermal Energies -1731.176839 Eh
Sum of electronic and thermal Enthalpies -1731.175895 Eh
Sum of electronic and thermal Free Energies -1731.270392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5314 -6.6492 -2.5424 12.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9198 -196.7189 -186.8813 -1.7501 -1.2803 -1.7744

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