GENERAL INFO

Title: 000017655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 N 1 O 4 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: -1942.40071110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3488 -0.8719 -2.7090 2.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6743 -103.3198 -108.7537 -9.3264 -13.3087 -3.0865

JOB |

Energies

Energy Value Units
SCF Done: -1942.40078089 Eh
Zero-point correction 0.114964 Eh
Thermal correction to Energy 0.130694 Eh
Thermal correction to Enthalpy 0.131638 Eh
Thermal correction to Gibbs Free Energy 0.070242 Eh
Sum of electronic and zero-point Energies -1942.285817 Eh
Sum of electronic and thermal Energies -1942.270087 Eh
Sum of electronic and thermal Enthalpies -1942.269143 Eh
Sum of electronic and thermal Free Energies -1942.330539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3154 -0.9950 2.6703 2.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1649 -101.4880 -109.9272 8.1744 -13.1994 2.3587

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