GENERAL INFO

Title: 000109854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 2 O 5 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: -1961.68749662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6537 -5.6596 3.6604 8.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1832 -169.5375 -226.3182 -9.8110 20.2011 -7.2605

JOB |

Energies

Energy Value Units
SCF Done: -1961.68754757 Eh
Zero-point correction 0.431733 Eh
Thermal correction to Energy 0.462742 Eh
Thermal correction to Enthalpy 0.463686 Eh
Thermal correction to Gibbs Free Energy 0.367646 Eh
Sum of electronic and zero-point Energies -1961.255814 Eh
Sum of electronic and thermal Energies -1961.224806 Eh
Sum of electronic and thermal Enthalpies -1961.223862 Eh
Sum of electronic and thermal Free Energies -1961.319902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8671 -5.6128 -3.3850 8.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7526 -168.6340 -227.5147 7.4893 18.6608 4.3553

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