GENERAL INFO

Title: 000208927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 N 1 O 5 S 1
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: -1909.24080850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8977 2.5881 -1.0889 3.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0735 -151.4094 -168.7999 24.1539 18.9933 1.2977

JOB |

Energies

Energy Value Units
SCF Done: -1909.24080635 Eh
Zero-point correction 0.336082 Eh
Thermal correction to Energy 0.362753 Eh
Thermal correction to Enthalpy 0.363697 Eh
Thermal correction to Gibbs Free Energy 0.272666 Eh
Sum of electronic and zero-point Energies -1908.904724 Eh
Sum of electronic and thermal Energies -1908.878053 Eh
Sum of electronic and thermal Enthalpies -1908.877109 Eh
Sum of electronic and thermal Free Energies -1908.968140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2457 -1.0415 2.9746 3.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9318 -151.5743 -155.7685 -18.0631 -20.2246 7.9925

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