GENERAL INFO

Title: 000006936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1409.09481584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4343 -4.2393 -0.9829 4.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9435 -84.0048 -95.0327 3.6014 -7.6995 -3.4378

JOB |

Energies

Energy Value Units
SCF Done: -1409.09483727 Eh
Zero-point correction 0.143204 Eh
Thermal correction to Energy 0.157253 Eh
Thermal correction to Enthalpy 0.158197 Eh
Thermal correction to Gibbs Free Energy 0.102380 Eh
Sum of electronic and zero-point Energies -1408.951634 Eh
Sum of electronic and thermal Energies -1408.937585 Eh
Sum of electronic and thermal Enthalpies -1408.936640 Eh
Sum of electronic and thermal Free Energies -1408.992457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0543 4.3506 1.3098 4.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5485 -81.1971 -95.8502 -3.7882 7.2799 -3.1840

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