GENERAL INFO

Title: 000174071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1406.65862928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6190 0.0873 -1.8741 6.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5195 -88.0819 -95.9715 -1.4214 1.4466 -0.3622

JOB |

Energies

Energy Value Units
SCF Done: -1406.65860764 Eh
Zero-point correction 0.097913 Eh
Thermal correction to Energy 0.110728 Eh
Thermal correction to Enthalpy 0.111672 Eh
Thermal correction to Gibbs Free Energy 0.056416 Eh
Sum of electronic and zero-point Energies -1406.560695 Eh
Sum of electronic and thermal Energies -1406.547880 Eh
Sum of electronic and thermal Enthalpies -1406.546935 Eh
Sum of electronic and thermal Free Energies -1406.602192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6468 0.4708 -1.7114 6.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8330 -88.6128 -95.2568 -1.6828 -2.4765 1.7124

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