GENERAL INFO

Title: 000003038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 N 2 O 4 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: -2357.41866728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3991 -1.3515 -5.7838 5.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0103 -128.7851 -124.8954 -1.8975 2.0520 -10.2830

JOB |

Energies

Energy Value Units
SCF Done: -2357.41864667 Eh
Zero-point correction 0.123671 Eh
Thermal correction to Energy 0.142262 Eh
Thermal correction to Enthalpy 0.143206 Eh
Thermal correction to Gibbs Free Energy 0.075808 Eh
Sum of electronic and zero-point Energies -2357.294976 Eh
Sum of electronic and thermal Energies -2357.276385 Eh
Sum of electronic and thermal Enthalpies -2357.275441 Eh
Sum of electronic and thermal Free Energies -2357.342839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 1.4744 5.7291 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2103 -129.8219 -125.0627 0.6634 -3.5518 -10.9621

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