GENERAL INFO

Title: 000022133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 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: -1444.96944359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4181 -4.4972 -1.3364 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9810 -81.4127 -91.5645 12.3978 -9.2412 -0.7196

JOB |

Energies

Energy Value Units
SCF Done: -1444.96943498 Eh
Zero-point correction 0.118986 Eh
Thermal correction to Energy 0.132773 Eh
Thermal correction to Enthalpy 0.133718 Eh
Thermal correction to Gibbs Free Energy 0.077807 Eh
Sum of electronic and zero-point Energies -1444.850449 Eh
Sum of electronic and thermal Energies -1444.836662 Eh
Sum of electronic and thermal Enthalpies -1444.835717 Eh
Sum of electronic and thermal Free Energies -1444.891628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9717 4.6967 1.3827 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4772 -76.9520 -91.6343 -10.8612 9.1198 -1.3182

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