GENERAL INFO

Title: 000229413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O3S
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: -1620.20123641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4106 -0.4579 3.1909 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0645 -118.1842 -127.7734 28.7364 -1.8606 5.1030

JOB |

Energies

Energy Value Units
SCF Done: -1620.20123356 Eh
Zero-point correction 0.249347 Eh
Thermal correction to Energy 0.269514 Eh
Thermal correction to Enthalpy 0.270458 Eh
Thermal correction to Gibbs Free Energy 0.197289 Eh
Sum of electronic and zero-point Energies -1619.951887 Eh
Sum of electronic and thermal Energies -1619.931720 Eh
Sum of electronic and thermal Enthalpies -1619.930776 Eh
Sum of electronic and thermal Free Energies -1620.003945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4697 0.1346 -3.2126 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2650 -114.7879 -129.4073 -27.7190 5.1557 4.3748

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