GENERAL INFO

Title: 000089607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57932
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: -1809.35091951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9774 0.0004 -2.8715 4.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9219 -101.2868 -100.6810 0.0032 13.5527 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1809.35092979 Eh
Zero-point correction 0.118760 Eh
Thermal correction to Energy 0.132896 Eh
Thermal correction to Enthalpy 0.133840 Eh
Thermal correction to Gibbs Free Energy 0.076422 Eh
Sum of electronic and zero-point Energies -1809.232170 Eh
Sum of electronic and thermal Energies -1809.218034 Eh
Sum of electronic and thermal Enthalpies -1809.217090 Eh
Sum of electronic and thermal Free Energies -1809.274507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8880 -0.0001 2.9914 4.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0460 -101.2869 -101.6697 0.0000 -13.5223 -0.0011

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