GENERAL INFO

Title: 000025863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 Cl 2 N 6 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: -3528.57086528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5058 3.6399 -1.9787 7.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3913 -279.6921 -256.4797 -9.4398 -20.7135 9.2266

JOB |

Energies

Energy Value Units
SCF Done: -3528.57085521 Eh
Zero-point correction 0.349911 Eh
Thermal correction to Energy 0.386991 Eh
Thermal correction to Enthalpy 0.387935 Eh
Thermal correction to Gibbs Free Energy 0.278194 Eh
Sum of electronic and zero-point Energies -3528.220944 Eh
Sum of electronic and thermal Energies -3528.183865 Eh
Sum of electronic and thermal Enthalpies -3528.182920 Eh
Sum of electronic and thermal Free Energies -3528.292662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6842 3.2872 1.9973 7.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3902 -279.7713 -257.2536 10.8693 -21.5453 -6.5021

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