GENERAL INFO

Title: 000088869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1482.96758278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1208 -0.9756 0.4543 1.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3623 -90.3164 -99.0613 -3.4635 -0.3998 0.1080

JOB |

Energies

Energy Value Units
SCF Done: -1482.96754773 Eh
Zero-point correction 0.124919 Eh
Thermal correction to Energy 0.139077 Eh
Thermal correction to Enthalpy 0.140021 Eh
Thermal correction to Gibbs Free Energy 0.082590 Eh
Sum of electronic and zero-point Energies -1482.842628 Eh
Sum of electronic and thermal Energies -1482.828471 Eh
Sum of electronic and thermal Enthalpies -1482.827527 Eh
Sum of electronic and thermal Free Energies -1482.884958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1423 0.9422 -0.4714 1.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9929 -90.4626 -99.0425 3.3503 2.4130 -0.9731

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