GENERAL INFO

Title: 000233114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2NOS2
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: -2307.80291776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0799 -1.4438 -0.6757 1.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5940 -132.0139 -134.4193 -10.4337 -5.6260 1.3237

JOB |

Energies

Energy Value Units
SCF Done: -2307.80289612 Eh
Zero-point correction 0.181511 Eh
Thermal correction to Energy 0.199079 Eh
Thermal correction to Enthalpy 0.200023 Eh
Thermal correction to Gibbs Free Energy 0.133524 Eh
Sum of electronic and zero-point Energies -2307.621385 Eh
Sum of electronic and thermal Energies -2307.603817 Eh
Sum of electronic and thermal Enthalpies -2307.602873 Eh
Sum of electronic and thermal Free Energies -2307.669373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 -1.6376 0.1378 1.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7538 -131.4068 -135.0125 -12.2081 0.4295 0.2948

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