GENERAL INFO

Title: 000028827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 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: -1809.32124265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8194 -1.6878 -2.3553 5.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7604 -95.9869 -100.9672 -18.2935 -7.3728 3.9801

JOB |

Energies

Energy Value Units
SCF Done: -1809.32122336 Eh
Zero-point correction 0.115764 Eh
Thermal correction to Energy 0.130330 Eh
Thermal correction to Enthalpy 0.131274 Eh
Thermal correction to Gibbs Free Energy 0.072161 Eh
Sum of electronic and zero-point Energies -1809.205459 Eh
Sum of electronic and thermal Energies -1809.190893 Eh
Sum of electronic and thermal Enthalpies -1809.189949 Eh
Sum of electronic and thermal Free Energies -1809.249062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9042 -1.2841 -2.4342 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4839 -93.5147 -101.1480 -18.7441 -7.5963 3.8974

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