GENERAL INFO

Title: 000021073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1887.82026475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5004 4.8737 -2.6605 5.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2405 -107.5362 -111.5014 10.6794 -9.9991 -1.9682

JOB |

Energies

Energy Value Units
SCF Done: -1887.82024276 Eh
Zero-point correction 0.172762 Eh
Thermal correction to Energy 0.189678 Eh
Thermal correction to Enthalpy 0.190622 Eh
Thermal correction to Gibbs Free Energy 0.126358 Eh
Sum of electronic and zero-point Energies -1887.647481 Eh
Sum of electronic and thermal Energies -1887.630565 Eh
Sum of electronic and thermal Enthalpies -1887.629621 Eh
Sum of electronic and thermal Free Energies -1887.693885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2908 -5.0815 -2.2757 5.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9987 -106.7557 -112.3976 11.8868 9.3106 1.3199

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