GENERAL INFO

Title: 000126979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 4 O 9 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: -2219.53573207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5712 -0.4920 8.6189 9.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1332 -225.3408 -220.4990 4.0409 -18.5107 1.5436

JOB |

Energies

Energy Value Units
SCF Done: -2219.53573207 Eh
Zero-point correction 0.436900 Eh
Thermal correction to Energy 0.473405 Eh
Thermal correction to Enthalpy 0.474349 Eh
Thermal correction to Gibbs Free Energy 0.358726 Eh
Sum of electronic and zero-point Energies -2219.098832 Eh
Sum of electronic and thermal Energies -2219.062327 Eh
Sum of electronic and thermal Enthalpies -2219.061383 Eh
Sum of electronic and thermal Free Energies -2219.177006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6074 3.1727 -8.0114 9.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7297 -226.1497 -219.5255 -10.1768 18.0700 0.0954

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