GENERAL INFO

Title: 000089785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 O 3 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: -1463.18586169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2600 -2.6259 4.2213 5.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1804 -102.3502 -93.3091 12.1144 -13.9939 1.5104

JOB |

Energies

Energy Value Units
SCF Done: -1463.18589523 Eh
Zero-point correction 0.137825 Eh
Thermal correction to Energy 0.152276 Eh
Thermal correction to Enthalpy 0.153221 Eh
Thermal correction to Gibbs Free Energy 0.095211 Eh
Sum of electronic and zero-point Energies -1463.048070 Eh
Sum of electronic and thermal Energies -1463.033619 Eh
Sum of electronic and thermal Enthalpies -1463.032675 Eh
Sum of electronic and thermal Free Energies -1463.090684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 2.5419 -4.2951 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9890 -99.7477 -95.0326 -13.7620 15.0601 1.0635

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