GENERAL INFO

Title: 000104039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 4 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: -1638.81597979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3467 1.9658 -1.0681 2.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6965 -128.0287 -120.6349 9.3686 -9.8199 7.9590

JOB |

Energies

Energy Value Units
SCF Done: -1638.81594901 Eh
Zero-point correction 0.214197 Eh
Thermal correction to Energy 0.232634 Eh
Thermal correction to Enthalpy 0.233578 Eh
Thermal correction to Gibbs Free Energy 0.165605 Eh
Sum of electronic and zero-point Energies -1638.601752 Eh
Sum of electronic and thermal Energies -1638.583315 Eh
Sum of electronic and thermal Enthalpies -1638.582371 Eh
Sum of electronic and thermal Free Energies -1638.650344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 -2.2434 -0.0488 2.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8047 -126.3286 -117.1920 -10.1548 7.5154 1.7843

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