GENERAL INFO

Title: 000075104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49323
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: -1482.93979288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0362 1.6863 -4.1291 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6998 -106.0217 -95.3416 3.6185 11.2956 -1.5097

JOB |

Energies

Energy Value Units
SCF Done: -1482.93978124 Eh
Zero-point correction 0.124071 Eh
Thermal correction to Energy 0.138161 Eh
Thermal correction to Enthalpy 0.139106 Eh
Thermal correction to Gibbs Free Energy 0.082273 Eh
Sum of electronic and zero-point Energies -1482.815710 Eh
Sum of electronic and thermal Energies -1482.801620 Eh
Sum of electronic and thermal Enthalpies -1482.800676 Eh
Sum of electronic and thermal Free Energies -1482.857508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7208 -1.8090 4.2937 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7717 -105.8758 -96.6642 -3.6813 -12.0686 -0.6930

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