GENERAL INFO

Title: 000110081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 N 1 O 5 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: -2017.42995455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3124 -5.5889 -0.6113 7.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1644 -119.0964 -119.4279 1.9609 -8.0483 1.7072

JOB |

Energies

Energy Value Units
SCF Done: -2017.42998483 Eh
Zero-point correction 0.116606 Eh
Thermal correction to Energy 0.133784 Eh
Thermal correction to Enthalpy 0.134728 Eh
Thermal correction to Gibbs Free Energy 0.070751 Eh
Sum of electronic and zero-point Energies -2017.313379 Eh
Sum of electronic and thermal Energies -2017.296201 Eh
Sum of electronic and thermal Enthalpies -2017.295257 Eh
Sum of electronic and thermal Free Energies -2017.359234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4551 6.5195 1.2942 7.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5559 -117.3023 -118.8341 -8.6951 8.0351 -1.1710

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