GENERAL INFO

Title: 000171487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1445.89229695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6178 0.6035 -0.0003 3.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2997 -113.5484 -89.5727 -10.4476 -0.0078 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -1445.89227367 Eh
Zero-point correction 0.125061 Eh
Thermal correction to Energy 0.138631 Eh
Thermal correction to Enthalpy 0.139575 Eh
Thermal correction to Gibbs Free Energy 0.082425 Eh
Sum of electronic and zero-point Energies -1445.767213 Eh
Sum of electronic and thermal Energies -1445.753643 Eh
Sum of electronic and thermal Enthalpies -1445.752698 Eh
Sum of electronic and thermal Free Energies -1445.809849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5138 -1.0505 0.0011 3.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8329 -116.0868 -89.5726 9.0285 -0.0071 0.0621

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