GENERAL INFO

Title: 000111724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1522.27775877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2924 -0.7796 -3.7480 3.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8084 -91.3312 -102.6462 -1.1050 14.6660 1.5842

JOB |

Energies

Energy Value Units
SCF Done: -1522.27773918 Eh
Zero-point correction 0.152444 Eh
Thermal correction to Energy 0.168318 Eh
Thermal correction to Enthalpy 0.169262 Eh
Thermal correction to Gibbs Free Energy 0.106767 Eh
Sum of electronic and zero-point Energies -1522.125295 Eh
Sum of electronic and thermal Energies -1522.109421 Eh
Sum of electronic and thermal Enthalpies -1522.108477 Eh
Sum of electronic and thermal Free Energies -1522.170972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 0.3104 3.7847 3.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2231 -91.4562 -104.3597 -0.5444 -15.6941 0.9494

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