GENERAL INFO

Title: 000133532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 5 O 5 S 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3167.30937031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4229 6.0127 -3.2149 17.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9577 -221.0200 -203.4335 -17.8191 -16.7259 22.4971

JOB |

Energies

Energy Value Units
SCF Done: -3167.30928027 Eh
Zero-point correction 0.431278 Eh
Thermal correction to Energy 0.467939 Eh
Thermal correction to Enthalpy 0.468883 Eh
Thermal correction to Gibbs Free Energy 0.352763 Eh
Sum of electronic and zero-point Energies -3166.878002 Eh
Sum of electronic and thermal Energies -3166.841342 Eh
Sum of electronic and thermal Enthalpies -3166.840397 Eh
Sum of electronic and thermal Free Energies -3166.956517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2803 0.4904 -6.7592 20.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9818 -189.6166 -232.7049 -24.8494 -8.4390 2.9372

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