GENERAL INFO

Title: 000057221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1811.90730634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5140 -0.3051 -0.3065 0.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9870 -96.9038 -101.4531 -8.7990 -8.3849 -1.3340

JOB |

Energies

Energy Value Units
SCF Done: -1811.90731493 Eh
Zero-point correction 0.165365 Eh
Thermal correction to Energy 0.181494 Eh
Thermal correction to Enthalpy 0.182438 Eh
Thermal correction to Gibbs Free Energy 0.116522 Eh
Sum of electronic and zero-point Energies -1811.741950 Eh
Sum of electronic and thermal Energies -1811.725821 Eh
Sum of electronic and thermal Enthalpies -1811.724877 Eh
Sum of electronic and thermal Free Energies -1811.790793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4873 0.3433 0.3107 0.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6746 -95.7323 -101.3563 7.2636 8.7464 -0.6071

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