GENERAL INFO

Title: 000153600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 5 N 1 O 2 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: -3248.89028495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2317 -0.0110 0.0486 4.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3771 -140.5495 -150.1403 -1.2030 -1.0615 -3.3916

JOB |

Energies

Energy Value Units
SCF Done: -3248.89021276 Eh
Zero-point correction 0.136675 Eh
Thermal correction to Energy 0.156487 Eh
Thermal correction to Enthalpy 0.157432 Eh
Thermal correction to Gibbs Free Energy 0.084393 Eh
Sum of electronic and zero-point Energies -3248.753537 Eh
Sum of electronic and thermal Energies -3248.733725 Eh
Sum of electronic and thermal Enthalpies -3248.732781 Eh
Sum of electronic and thermal Free Energies -3248.805820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0518 -0.8435 0.8846 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6569 -146.1616 -144.2462 0.9705 -2.2364 -5.9913

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