GENERAL INFO

Title: 000099466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 N 1 O 1 S 2
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: -2191.24228860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8237 -2.0717 -0.1058 3.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8448 -120.8913 -115.8425 2.8021 -5.4204 9.6272

JOB |

Energies

Energy Value Units
SCF Done: -2191.24231860 Eh
Zero-point correction 0.119991 Eh
Thermal correction to Energy 0.133888 Eh
Thermal correction to Enthalpy 0.134832 Eh
Thermal correction to Gibbs Free Energy 0.076771 Eh
Sum of electronic and zero-point Energies -2191.122327 Eh
Sum of electronic and thermal Energies -2191.108431 Eh
Sum of electronic and thermal Enthalpies -2191.107486 Eh
Sum of electronic and thermal Free Energies -2191.165548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7333 -2.1915 0.0144 3.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3344 -120.6040 -113.6544 5.5134 -6.0680 8.5609

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