GENERAL INFO

Title: 000177988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 1 O 3 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: -1760.00986851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2530 4.1703 0.0031 4.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4521 -152.5951 -141.6556 -6.1289 1.2362 3.7401

JOB |

Energies

Energy Value Units
SCF Done: -1760.00976768 Eh
Zero-point correction 0.346796 Eh
Thermal correction to Energy 0.370859 Eh
Thermal correction to Enthalpy 0.371803 Eh
Thermal correction to Gibbs Free Energy 0.290134 Eh
Sum of electronic and zero-point Energies -1759.662972 Eh
Sum of electronic and thermal Energies -1759.638909 Eh
Sum of electronic and thermal Enthalpies -1759.637965 Eh
Sum of electronic and thermal Free Energies -1759.719634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2820 -3.9982 1.1784 4.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6113 -154.3719 -140.2259 -7.0226 0.6164 -0.6138

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