GENERAL INFO

Title: 000008481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1447.17801375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7494 -4.5758 0.3203 9.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4531 -94.2112 -102.9373 12.4354 2.1193 0.5305

JOB |

Energies

Energy Value Units
SCF Done: -1447.17800490 Eh
Zero-point correction 0.149893 Eh
Thermal correction to Energy 0.163796 Eh
Thermal correction to Enthalpy 0.164740 Eh
Thermal correction to Gibbs Free Energy 0.107176 Eh
Sum of electronic and zero-point Energies -1447.028112 Eh
Sum of electronic and thermal Energies -1447.014209 Eh
Sum of electronic and thermal Enthalpies -1447.013265 Eh
Sum of electronic and thermal Free Energies -1447.070829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8315 4.4140 0.3438 9.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7143 -94.5388 -102.7034 -15.1758 -1.2935 0.9747

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