GENERAL INFO

Title: 000128485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 6 O 5 S 2
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: -2426.20400611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2107 6.6770 -8.6261 12.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9522 -257.1093 -235.7848 -25.3420 -64.6112 -16.0874

JOB |

Energies

Energy Value Units
SCF Done: -2426.20404005 Eh
Zero-point correction 0.431228 Eh
Thermal correction to Energy 0.466176 Eh
Thermal correction to Enthalpy 0.467120 Eh
Thermal correction to Gibbs Free Energy 0.356272 Eh
Sum of electronic and zero-point Energies -2425.772812 Eh
Sum of electronic and thermal Energies -2425.737864 Eh
Sum of electronic and thermal Enthalpies -2425.736920 Eh
Sum of electronic and thermal Free Energies -2425.847768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2209 -5.8104 8.5836 12.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9840 -260.4728 -226.9429 20.2244 62.2251 -23.5435

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