GENERAL INFO

Title: 000107463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.44767143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4196 -4.9671 0.3338 10.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6103 -78.6756 -113.7300 -11.8965 -0.2157 -0.7445

JOB |

Energies

Energy Value Units
SCF Done: -1576.44759377 Eh
Zero-point correction 0.144333 Eh
Thermal correction to Energy 0.159941 Eh
Thermal correction to Enthalpy 0.160886 Eh
Thermal correction to Gibbs Free Energy 0.100477 Eh
Sum of electronic and zero-point Energies -1576.303261 Eh
Sum of electronic and thermal Energies -1576.287652 Eh
Sum of electronic and thermal Enthalpies -1576.286708 Eh
Sum of electronic and thermal Free Energies -1576.347117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3087 4.3344 0.4271 13.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6566 -74.9980 -113.5041 -7.1898 -0.7026 3.2130

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