GENERAL INFO

Title: 000172632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 2 N 4 O 7 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: -3115.55707674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5620 -3.9112 0.0856 4.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6629 -204.1489 -214.9055 3.4121 -5.7871 11.6605

JOB |

Energies

Energy Value Units
SCF Done: -3115.55705605 Eh
Zero-point correction 0.292905 Eh
Thermal correction to Energy 0.326757 Eh
Thermal correction to Enthalpy 0.327701 Eh
Thermal correction to Gibbs Free Energy 0.221954 Eh
Sum of electronic and zero-point Energies -3115.264151 Eh
Sum of electronic and thermal Energies -3115.230299 Eh
Sum of electronic and thermal Enthalpies -3115.229355 Eh
Sum of electronic and thermal Free Energies -3115.335102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5686 3.5371 1.6621 4.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6105 -197.1893 -220.7432 5.1280 3.1635 -4.6719

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