GENERAL INFO

Title: 000198098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1385.70035980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3301 3.3639 0.0035 3.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2734 -81.0286 -87.9822 1.4815 0.0069 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1385.70038430 Eh
Zero-point correction 0.091475 Eh
Thermal correction to Energy 0.102045 Eh
Thermal correction to Enthalpy 0.102989 Eh
Thermal correction to Gibbs Free Energy 0.053892 Eh
Sum of electronic and zero-point Energies -1385.608909 Eh
Sum of electronic and thermal Energies -1385.598339 Eh
Sum of electronic and thermal Enthalpies -1385.597395 Eh
Sum of electronic and thermal Free Energies -1385.646492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2214 -3.4047 0.0035 3.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0497 -80.4183 -87.9823 3.6435 -0.0080 0.0014

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