GENERAL INFO

Title: 000174923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 Cl 3 N 5 O 8 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: -3971.90944627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0940 2.3255 -0.5946 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1104 -281.8316 -275.2821 -23.5172 16.0103 14.0137

JOB |

Energies

Energy Value Units
SCF Done: -3971.90954015 Eh
Zero-point correction 0.351870 Eh
Thermal correction to Energy 0.390577 Eh
Thermal correction to Enthalpy 0.391522 Eh
Thermal correction to Gibbs Free Energy 0.276550 Eh
Sum of electronic and zero-point Energies -3971.557671 Eh
Sum of electronic and thermal Energies -3971.518963 Eh
Sum of electronic and thermal Enthalpies -3971.518018 Eh
Sum of electronic and thermal Free Energies -3971.632991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9247 2.7149 0.3062 5.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.8236 -285.4988 -267.6977 -29.3642 8.4676 9.1191

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