GENERAL INFO

Title: 000079952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 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: -1558.19298700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6736 -4.7442 -0.9571 4.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1402 -94.3136 -103.0981 8.5566 -9.5072 -2.6390

JOB |

Energies

Energy Value Units
SCF Done: -1558.19297472 Eh
Zero-point correction 0.129256 Eh
Thermal correction to Energy 0.144622 Eh
Thermal correction to Enthalpy 0.145566 Eh
Thermal correction to Gibbs Free Energy 0.085237 Eh
Sum of electronic and zero-point Energies -1558.063719 Eh
Sum of electronic and thermal Energies -1558.048353 Eh
Sum of electronic and thermal Enthalpies -1558.047409 Eh
Sum of electronic and thermal Free Energies -1558.107738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3795 4.7176 1.2150 4.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1156 -91.0903 -104.2349 -8.9640 8.9464 -2.0499

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