GENERAL INFO

Title: 000200931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 4 N 2 O 2 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: -2768.72629010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8011 1.4382 1.4528 6.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5045 -144.1346 -125.9408 -4.5450 -5.2128 0.4813

JOB |

Energies

Energy Value Units
SCF Done: -2768.72626190 Eh
Zero-point correction 0.150253 Eh
Thermal correction to Energy 0.168529 Eh
Thermal correction to Enthalpy 0.169473 Eh
Thermal correction to Gibbs Free Energy 0.102333 Eh
Sum of electronic and zero-point Energies -2768.576009 Eh
Sum of electronic and thermal Energies -2768.557733 Eh
Sum of electronic and thermal Enthalpies -2768.556788 Eh
Sum of electronic and thermal Free Energies -2768.623929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6704 -2.2192 0.8668 6.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5551 -142.1893 -127.0298 -9.8758 3.8118 -2.7131

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