GENERAL INFO

Title: 000118426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 N 2 O 2 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: -1310.68420504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0877 2.4986 -3.0674 4.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2885 -83.8476 -80.1270 3.4909 10.2974 -0.6285

JOB |

Energies

Energy Value Units
SCF Done: -1310.68420815 Eh
Zero-point correction 0.099262 Eh
Thermal correction to Energy 0.110595 Eh
Thermal correction to Enthalpy 0.111539 Eh
Thermal correction to Gibbs Free Energy 0.061573 Eh
Sum of electronic and zero-point Energies -1310.584946 Eh
Sum of electronic and thermal Energies -1310.573613 Eh
Sum of electronic and thermal Enthalpies -1310.572669 Eh
Sum of electronic and thermal Free Energies -1310.622636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2909 2.7780 2.6541 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6996 -84.6300 -82.1837 -0.0148 9.4241 1.9671

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