GENERAL INFO

Title: 000006933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 3 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: -1369.82341277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5518 -0.2882 -0.7733 6.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2224 -83.3042 -91.0897 -7.5873 -7.2872 1.0377

JOB |

Energies

Energy Value Units
SCF Done: -1369.82342959 Eh
Zero-point correction 0.115207 Eh
Thermal correction to Energy 0.128000 Eh
Thermal correction to Enthalpy 0.128945 Eh
Thermal correction to Gibbs Free Energy 0.075921 Eh
Sum of electronic and zero-point Energies -1369.708223 Eh
Sum of electronic and thermal Energies -1369.695429 Eh
Sum of electronic and thermal Enthalpies -1369.694485 Eh
Sum of electronic and thermal Free Energies -1369.747508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4825 0.6841 1.0572 6.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4404 -84.1260 -91.8858 6.8781 6.0068 -0.0299

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