GENERAL INFO

Title: 000174927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 Cl 3 N 5 O 11 S 3
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: -4595.15602101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6077 1.5563 -0.0569 4.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8175 -359.8920 -299.2787 -11.5068 26.0957 -10.7843

JOB |

Energies

Energy Value Units
SCF Done: -4595.15610431 Eh
Zero-point correction 0.361983 Eh
Thermal correction to Energy 0.405965 Eh
Thermal correction to Enthalpy 0.406909 Eh
Thermal correction to Gibbs Free Energy 0.282076 Eh
Sum of electronic and zero-point Energies -4594.794121 Eh
Sum of electronic and thermal Energies -4594.750140 Eh
Sum of electronic and thermal Enthalpies -4594.749196 Eh
Sum of electronic and thermal Free Energies -4594.874029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3002 -2.2731 0.0630 4.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7817 -360.6503 -302.2944 -1.2577 -26.8805 -10.2311

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