GENERAL INFO

Title: 000173964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1295.83601237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4764 -0.3212 0.0010 3.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7108 -77.5902 -85.9725 -8.1050 0.0044 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1295.83600720 Eh
Zero-point correction 0.122984 Eh
Thermal correction to Energy 0.133513 Eh
Thermal correction to Enthalpy 0.134457 Eh
Thermal correction to Gibbs Free Energy 0.086205 Eh
Sum of electronic and zero-point Energies -1295.713023 Eh
Sum of electronic and thermal Energies -1295.702494 Eh
Sum of electronic and thermal Enthalpies -1295.701550 Eh
Sum of electronic and thermal Free Energies -1295.749803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2274 1.3311 0.0011 3.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1387 -73.1930 -85.9719 0.0462 0.0024 -0.0031

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