GENERAL INFO

Title: 000247422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl2N3O2S
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: -2056.28799199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7987 -1.0102 -0.3010 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0689 -130.5162 -138.9224 17.2859 -0.7872 5.2905

JOB |

Energies

Energy Value Units
SCF Done: -2056.28795661 Eh
Zero-point correction 0.188088 Eh
Thermal correction to Energy 0.206582 Eh
Thermal correction to Enthalpy 0.207526 Eh
Thermal correction to Gibbs Free Energy 0.139489 Eh
Sum of electronic and zero-point Energies -2056.099869 Eh
Sum of electronic and thermal Energies -2056.081375 Eh
Sum of electronic and thermal Enthalpies -2056.080431 Eh
Sum of electronic and thermal Free Energies -2056.148468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7838 0.6417 0.8846 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3714 -132.3947 -134.9443 -16.7791 -3.5186 5.9082

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