GENERAL INFO

Title: 000032429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 2 Cl 9 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5121.55552146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1333 1.1595 0.0762 2.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3241 -211.8190 -200.5068 1.6629 -3.2570 1.3439

JOB |

Energies

Energy Value Units
SCF Done: -5121.55546197 Eh
Zero-point correction 0.110069 Eh
Thermal correction to Energy 0.135146 Eh
Thermal correction to Enthalpy 0.136091 Eh
Thermal correction to Gibbs Free Energy 0.045944 Eh
Sum of electronic and zero-point Energies -5121.445393 Eh
Sum of electronic and thermal Energies -5121.420315 Eh
Sum of electronic and thermal Enthalpies -5121.419371 Eh
Sum of electronic and thermal Free Energies -5121.509518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1268 -1.1454 0.2535 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7545 -210.4294 -201.2552 -1.6841 2.9606 3.4209

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