GENERAL INFO

Title: 000206367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O3S
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: -1694.07898164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7237 -5.2305 0.3739 7.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3075 -126.2723 -131.8187 -1.3982 -7.5019 -1.1992

JOB |

Energies

Energy Value Units
SCF Done: -1694.07895654 Eh
Zero-point correction 0.218000 Eh
Thermal correction to Energy 0.237571 Eh
Thermal correction to Enthalpy 0.238515 Eh
Thermal correction to Gibbs Free Energy 0.166107 Eh
Sum of electronic and zero-point Energies -1693.860957 Eh
Sum of electronic and thermal Energies -1693.841386 Eh
Sum of electronic and thermal Enthalpies -1693.840442 Eh
Sum of electronic and thermal Free Energies -1693.912849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0002 3.7070 -0.2607 7.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3490 -124.9640 -130.6357 3.6720 9.2641 1.7476

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