GENERAL INFO

Title: 000210888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2O3S
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: -1849.71483035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1651 -2.6911 -0.7408 5.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0976 -168.3192 -148.5692 -15.1788 3.3319 1.1475

JOB |

Energies

Energy Value Units
SCF Done: -1849.71487508 Eh
Zero-point correction 0.309534 Eh
Thermal correction to Energy 0.331790 Eh
Thermal correction to Enthalpy 0.332734 Eh
Thermal correction to Gibbs Free Energy 0.255124 Eh
Sum of electronic and zero-point Energies -1849.405341 Eh
Sum of electronic and thermal Energies -1849.383085 Eh
Sum of electronic and thermal Enthalpies -1849.382141 Eh
Sum of electronic and thermal Free Energies -1849.459751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7892 2.9237 -1.7272 5.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5744 -170.4328 -150.9269 -11.6423 1.3551 6.8402

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