GENERAL INFO

Title: 000219052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClNO4S
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: -1908.83334158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3368 -2.1749 2.6282 4.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4467 -149.3438 -166.8624 4.3815 -17.7454 -4.3496

JOB |

Energies

Energy Value Units
SCF Done: -1908.83341857 Eh
Zero-point correction 0.323897 Eh
Thermal correction to Energy 0.347759 Eh
Thermal correction to Enthalpy 0.348703 Eh
Thermal correction to Gibbs Free Energy 0.267445 Eh
Sum of electronic and zero-point Energies -1908.509521 Eh
Sum of electronic and thermal Energies -1908.485660 Eh
Sum of electronic and thermal Enthalpies -1908.484716 Eh
Sum of electronic and thermal Free Energies -1908.565973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6843 0.3906 -3.0068 4.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0882 -152.4260 -166.1056 4.0293 -10.2989 16.0507

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