GENERAL INFO

Title: 000066818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 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: -1425.08000423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1701 -1.8585 1.2432 5.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6692 -80.1652 -92.8828 -9.7700 -9.0890 -1.0423

JOB |

Energies

Energy Value Units
SCF Done: -1425.07996202 Eh
Zero-point correction 0.131445 Eh
Thermal correction to Energy 0.145609 Eh
Thermal correction to Enthalpy 0.146553 Eh
Thermal correction to Gibbs Free Energy 0.089887 Eh
Sum of electronic and zero-point Energies -1424.948517 Eh
Sum of electronic and thermal Energies -1424.934353 Eh
Sum of electronic and thermal Enthalpies -1424.933409 Eh
Sum of electronic and thermal Free Energies -1424.990075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9985 2.1786 1.4131 5.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4103 -78.5573 -93.4338 -9.3900 9.0949 0.9646

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