GENERAL INFO

Title: 000056437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 N 4 O 4 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: -2145.19439409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2016 3.8962 -0.3307 4.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4604 -126.7613 -127.6498 -2.3689 -0.9949 0.4725

JOB |

Energies

Energy Value Units
SCF Done: -2145.19441247 Eh
Zero-point correction 0.150492 Eh
Thermal correction to Energy 0.168617 Eh
Thermal correction to Enthalpy 0.169561 Eh
Thermal correction to Gibbs Free Energy 0.099920 Eh
Sum of electronic and zero-point Energies -2145.043920 Eh
Sum of electronic and thermal Energies -2145.025796 Eh
Sum of electronic and thermal Enthalpies -2145.024851 Eh
Sum of electronic and thermal Free Energies -2145.094492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 3.9638 -0.3906 4.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2705 -126.3338 -127.6103 3.6213 -1.4807 0.1675

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