GENERAL INFO

Title: 000125878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1776.96254212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2712 3.7124 0.5701 12.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0275 -141.7653 -159.5125 -9.9926 3.1622 4.6594

JOB |

Energies

Energy Value Units
SCF Done: -1776.96251667 Eh
Zero-point correction 0.350923 Eh
Thermal correction to Energy 0.373789 Eh
Thermal correction to Enthalpy 0.374733 Eh
Thermal correction to Gibbs Free Energy 0.295966 Eh
Sum of electronic and zero-point Energies -1776.611594 Eh
Sum of electronic and thermal Energies -1776.588728 Eh
Sum of electronic and thermal Enthalpies -1776.587784 Eh
Sum of electronic and thermal Free Energies -1776.666550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3454 3.4323 0.7048 12.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0267 -140.8971 -159.4322 -6.2560 2.2859 4.6130

Report data Creative Commons License
This HTML file Creative Commons License