GENERAL INFO

Title: 000021619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 O 1 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: -1218.40989785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0433 -0.9404 -0.3542 6.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5770 -67.6922 -72.6805 -7.3061 -0.8878 0.3230

JOB |

Energies

Energy Value Units
SCF Done: -1218.40990528 Eh
Zero-point correction 0.086024 Eh
Thermal correction to Energy 0.095258 Eh
Thermal correction to Enthalpy 0.096202 Eh
Thermal correction to Gibbs Free Energy 0.050428 Eh
Sum of electronic and zero-point Energies -1218.323881 Eh
Sum of electronic and thermal Energies -1218.314647 Eh
Sum of electronic and thermal Enthalpies -1218.313703 Eh
Sum of electronic and thermal Free Energies -1218.359477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9237 1.5621 0.0008 6.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3321 -70.1016 -72.6962 -9.4088 0.0026 -0.0044

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