GENERAL INFO

Title: 000004306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 N 2 O 2 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: -1738.88094706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5976 -6.5113 3.0060 7.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8121 -152.6836 -150.0173 -6.8304 9.6235 13.6904

JOB |

Energies

Energy Value Units
SCF Done: -1738.88092134 Eh
Zero-point correction 0.341819 Eh
Thermal correction to Energy 0.365620 Eh
Thermal correction to Enthalpy 0.366564 Eh
Thermal correction to Gibbs Free Energy 0.284028 Eh
Sum of electronic and zero-point Energies -1738.539102 Eh
Sum of electronic and thermal Energies -1738.515301 Eh
Sum of electronic and thermal Enthalpies -1738.514357 Eh
Sum of electronic and thermal Free Energies -1738.596894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6065 -6.7701 -2.3604 7.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3996 -154.3496 -147.3694 8.0067 9.6729 -13.4516

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