GENERAL INFO

Title: 000066536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 N 2 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: -2113.01697442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4464 0.6868 0.1748 7.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8481 -140.7752 -136.3757 -9.3454 10.4321 3.5560

JOB |

Energies

Energy Value Units
SCF Done: -2113.01697738 Eh
Zero-point correction 0.168749 Eh
Thermal correction to Energy 0.188199 Eh
Thermal correction to Enthalpy 0.189143 Eh
Thermal correction to Gibbs Free Energy 0.119676 Eh
Sum of electronic and zero-point Energies -2112.848228 Eh
Sum of electronic and thermal Energies -2112.828779 Eh
Sum of electronic and thermal Enthalpies -2112.827835 Eh
Sum of electronic and thermal Free Energies -2112.897302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4162 0.9667 -0.1393 7.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9840 -140.3248 -137.0458 6.0119 11.9347 -4.3885

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