GENERAL INFO

Title: 000252304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO2S
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: -1332.81285265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8623 3.3826 0.5030 3.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2405 -86.2545 -85.3313 -12.3460 3.6178 1.5940

JOB |

Energies

Energy Value Units
SCF Done: -1332.81285342 Eh
Zero-point correction 0.119346 Eh
Thermal correction to Energy 0.130723 Eh
Thermal correction to Enthalpy 0.131667 Eh
Thermal correction to Gibbs Free Energy 0.080059 Eh
Sum of electronic and zero-point Energies -1332.693508 Eh
Sum of electronic and thermal Energies -1332.682131 Eh
Sum of electronic and thermal Enthalpies -1332.681187 Eh
Sum of electronic and thermal Free Energies -1332.732794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0901 3.7387 0.0156 3.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1188 -81.8238 -85.0291 -13.7742 5.2261 0.2055

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