GENERAL INFO

Title: 000154657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1906.66480274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2707 -1.7359 0.3750 4.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6462 -117.5831 -108.2575 3.3234 2.9871 -2.3809

JOB |

Energies

Energy Value Units
SCF Done: -1906.66482586 Eh
Zero-point correction 0.143006 Eh
Thermal correction to Energy 0.158151 Eh
Thermal correction to Enthalpy 0.159095 Eh
Thermal correction to Gibbs Free Energy 0.098179 Eh
Sum of electronic and zero-point Energies -1906.521819 Eh
Sum of electronic and thermal Energies -1906.506675 Eh
Sum of electronic and thermal Enthalpies -1906.505731 Eh
Sum of electronic and thermal Free Energies -1906.566647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2678 -1.6451 0.6871 4.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2680 -118.8208 -107.7761 3.9880 2.3711 -0.2968

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