GENERAL INFO

Title: 000095794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 O 2 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: -1349.97159793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8980 -1.5593 -2.7889 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4576 -75.7207 -89.1510 -6.5782 13.4305 0.3348

JOB |

Energies

Energy Value Units
SCF Done: -1349.97160383 Eh
Zero-point correction 0.128122 Eh
Thermal correction to Energy 0.141043 Eh
Thermal correction to Enthalpy 0.141987 Eh
Thermal correction to Gibbs Free Energy 0.087972 Eh
Sum of electronic and zero-point Energies -1349.843482 Eh
Sum of electronic and thermal Energies -1349.830561 Eh
Sum of electronic and thermal Enthalpies -1349.829616 Eh
Sum of electronic and thermal Free Energies -1349.883632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7716 1.6259 2.8777 4.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6433 -75.2917 -90.0723 6.2463 -13.6219 0.1459

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