GENERAL INFO

Title: 000295432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2O6S
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: -2113.29866192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2434 -2.8920 -3.6028 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1866 -207.1060 -172.2991 -9.1834 -16.4101 -23.3463

JOB |

Energies

Energy Value Units
SCF Done: -2113.29859753 Eh
Zero-point correction 0.325625 Eh
Thermal correction to Energy 0.353076 Eh
Thermal correction to Enthalpy 0.354020 Eh
Thermal correction to Gibbs Free Energy 0.262143 Eh
Sum of electronic and zero-point Energies -2112.972973 Eh
Sum of electronic and thermal Energies -2112.945521 Eh
Sum of electronic and thermal Enthalpies -2112.944577 Eh
Sum of electronic and thermal Free Energies -2113.036455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8410 -0.0583 4.1365 5.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4272 -172.6724 -179.0991 24.8992 28.4048 -6.3451

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