GENERAL INFO

Title: 000103949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 2 N 1 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: -1868.47190535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0547 2.3874 -1.0627 3.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1198 -102.6696 -106.1682 -1.1021 8.2791 2.1099

JOB |

Energies

Energy Value Units
SCF Done: -1868.47188132 Eh
Zero-point correction 0.133665 Eh
Thermal correction to Energy 0.149025 Eh
Thermal correction to Enthalpy 0.149969 Eh
Thermal correction to Gibbs Free Energy 0.090566 Eh
Sum of electronic and zero-point Energies -1868.338216 Eh
Sum of electronic and thermal Energies -1868.322857 Eh
Sum of electronic and thermal Enthalpies -1868.321913 Eh
Sum of electronic and thermal Free Energies -1868.381316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1117 -2.2314 1.2698 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2989 -102.1851 -106.9479 0.7508 -8.5280 1.6127

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