GENERAL INFO

Title: 000157630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 N 2 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: -1501.16211651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5209 -0.1330 -0.0001 5.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6908 -110.2340 -107.8718 -0.9206 0.0009 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1501.16212185 Eh
Zero-point correction 0.132264 Eh
Thermal correction to Energy 0.145165 Eh
Thermal correction to Enthalpy 0.146109 Eh
Thermal correction to Gibbs Free Energy 0.091785 Eh
Sum of electronic and zero-point Energies -1501.029858 Eh
Sum of electronic and thermal Energies -1501.016957 Eh
Sum of electronic and thermal Enthalpies -1501.016013 Eh
Sum of electronic and thermal Free Energies -1501.070337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5132 -0.3196 0.0001 5.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6275 -110.1015 -107.8719 2.0251 0.0003 0.0007

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