GENERAL INFO

Title: 000066817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1369.83447111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8973 -1.4914 -1.2805 4.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7467 -75.7276 -89.5171 -6.5264 8.9989 0.1815

JOB |

Energies

Energy Value Units
SCF Done: -1369.83446832 Eh
Zero-point correction 0.115535 Eh
Thermal correction to Energy 0.128181 Eh
Thermal correction to Enthalpy 0.129125 Eh
Thermal correction to Gibbs Free Energy 0.075900 Eh
Sum of electronic and zero-point Energies -1369.718934 Eh
Sum of electronic and thermal Energies -1369.706287 Eh
Sum of electronic and thermal Enthalpies -1369.705343 Eh
Sum of electronic and thermal Free Energies -1369.758568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 1.6461 1.4110 4.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9851 -75.1831 -89.9508 6.0018 -9.0012 0.2340

Report data Creative Commons License
This HTML file Creative Commons License