GENERAL INFO

Title: 000238726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O2S
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: -1388.17352655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6738 0.1884 -0.1560 3.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8024 -88.1428 -89.0248 12.2954 -2.9740 0.4369

JOB |

Energies

Energy Value Units
SCF Done: -1388.17348166 Eh
Zero-point correction 0.133613 Eh
Thermal correction to Energy 0.147401 Eh
Thermal correction to Enthalpy 0.148345 Eh
Thermal correction to Gibbs Free Energy 0.091227 Eh
Sum of electronic and zero-point Energies -1388.039869 Eh
Sum of electronic and thermal Energies -1388.026081 Eh
Sum of electronic and thermal Enthalpies -1388.025136 Eh
Sum of electronic and thermal Free Energies -1388.082254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5769 -0.8729 0.0116 3.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2951 -92.5429 -88.7926 10.5054 0.0057 -0.0407

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