GENERAL INFO

Title: 000211692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClINOS2
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: -1781.94283153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7620 -2.2648 0.2454 3.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1912 -138.4274 -128.6471 -1.3363 -5.2821 -8.8411

JOB |

Energies

Energy Value Units
SCF Done: -1781.94281887 Eh
Zero-point correction 0.146700 Eh
Thermal correction to Energy 0.162564 Eh
Thermal correction to Enthalpy 0.163508 Eh
Thermal correction to Gibbs Free Energy 0.099714 Eh
Sum of electronic and zero-point Energies -1781.796119 Eh
Sum of electronic and thermal Energies -1781.780255 Eh
Sum of electronic and thermal Enthalpies -1781.779311 Eh
Sum of electronic and thermal Free Energies -1781.843105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4810 -2.5812 -0.0515 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1036 -137.1772 -127.6280 7.8502 -7.2507 7.6572

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