GENERAL INFO

Title: 000232992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClNO2S
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: -1333.92067185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1511 -2.5137 -2.8524 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2890 -83.5211 -86.7058 7.5581 10.8950 -2.3888

JOB |

Energies

Energy Value Units
SCF Done: -1333.92065530 Eh
Zero-point correction 0.139152 Eh
Thermal correction to Energy 0.152025 Eh
Thermal correction to Enthalpy 0.152969 Eh
Thermal correction to Gibbs Free Energy 0.098351 Eh
Sum of electronic and zero-point Energies -1333.781504 Eh
Sum of electronic and thermal Energies -1333.768630 Eh
Sum of electronic and thermal Enthalpies -1333.767686 Eh
Sum of electronic and thermal Free Energies -1333.822305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9614 -2.2398 3.1371 3.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4388 -83.7642 -88.0066 -6.9650 12.2175 2.8507

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