GENERAL INFO

Title: 000064790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 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: -1406.69229466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9620 -1.0951 0.0000 3.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3125 -92.6281 -96.3071 -12.0820 0.0025 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1406.69228542 Eh
Zero-point correction 0.100360 Eh
Thermal correction to Energy 0.111928 Eh
Thermal correction to Enthalpy 0.112872 Eh
Thermal correction to Gibbs Free Energy 0.062121 Eh
Sum of electronic and zero-point Energies -1406.591925 Eh
Sum of electronic and thermal Energies -1406.580357 Eh
Sum of electronic and thermal Enthalpies -1406.579413 Eh
Sum of electronic and thermal Free Energies -1406.630165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8712 -1.3155 0.0006 3.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7378 -90.9901 -96.3067 -11.6328 -0.0004 -0.0039

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