GENERAL INFO

Title: 000258516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl2N2O2S
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: -1927.07146376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5658 -0.6684 -4.0861 4.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1779 -118.0768 -124.6997 -19.5305 9.7520 -10.8318

JOB |

Energies

Energy Value Units
SCF Done: -1927.07146186 Eh
Zero-point correction 0.203022 Eh
Thermal correction to Energy 0.220551 Eh
Thermal correction to Enthalpy 0.221495 Eh
Thermal correction to Gibbs Free Energy 0.154626 Eh
Sum of electronic and zero-point Energies -1926.868440 Eh
Sum of electronic and thermal Energies -1926.850911 Eh
Sum of electronic and thermal Enthalpies -1926.849967 Eh
Sum of electronic and thermal Free Energies -1926.916836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6584 1.8621 -3.6574 4.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8290 -130.0890 -118.0060 -13.7612 -15.3129 8.1199

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