GENERAL INFO

Title: 000193044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1422.97018346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2702 0.5117 -1.5677 6.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2590 -71.2473 -86.1349 -2.9400 11.1161 0.9427

JOB |

Energies

Energy Value Units
SCF Done: -1422.97020365 Eh
Zero-point correction 0.096571 Eh
Thermal correction to Energy 0.109584 Eh
Thermal correction to Enthalpy 0.110529 Eh
Thermal correction to Gibbs Free Energy 0.055761 Eh
Sum of electronic and zero-point Energies -1422.873633 Eh
Sum of electronic and thermal Energies -1422.860619 Eh
Sum of electronic and thermal Enthalpies -1422.859675 Eh
Sum of electronic and thermal Free Energies -1422.914443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0599 0.5632 1.6725 6.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4278 -70.0862 -86.5876 5.5875 -10.4476 0.4414

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