GENERAL INFO

Title: 000074255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 6 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: -1647.98326679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8981 2.3779 -0.0103 3.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4220 -112.6087 -105.7340 -2.5996 -1.0543 0.6703

JOB |

Energies

Energy Value Units
SCF Done: -1647.98323248 Eh
Zero-point correction 0.098330 Eh
Thermal correction to Energy 0.113502 Eh
Thermal correction to Enthalpy 0.114446 Eh
Thermal correction to Gibbs Free Energy 0.053735 Eh
Sum of electronic and zero-point Energies -1647.884902 Eh
Sum of electronic and thermal Energies -1647.869731 Eh
Sum of electronic and thermal Enthalpies -1647.868787 Eh
Sum of electronic and thermal Free Energies -1647.929497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6917 -2.6026 0.1875 3.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0089 -112.6823 -106.0280 1.6254 3.1816 0.9767

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