GENERAL INFO

Title: 000080806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50379
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: -1409.08907586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0482 -3.7367 -1.4035 6.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4798 -85.6599 -95.6600 10.0039 -8.7403 -0.7962

JOB |

Energies

Energy Value Units
SCF Done: -1409.08912717 Eh
Zero-point correction 0.142750 Eh
Thermal correction to Energy 0.157096 Eh
Thermal correction to Enthalpy 0.158041 Eh
Thermal correction to Gibbs Free Energy 0.101399 Eh
Sum of electronic and zero-point Energies -1408.946377 Eh
Sum of electronic and thermal Energies -1408.932031 Eh
Sum of electronic and thermal Enthalpies -1408.931087 Eh
Sum of electronic and thermal Free Energies -1408.987728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6047 4.2512 1.4612 6.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4144 -81.6263 -96.0555 -10.7479 8.6770 -1.3707

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