GENERAL INFO

Title: 000187722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 N 1 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: -2219.04183010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6831 1.1577 -3.4501 3.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6032 -163.5623 -154.3077 -15.1727 12.5278 16.1095

JOB |

Energies

Energy Value Units
SCF Done: -2219.04187983 Eh
Zero-point correction 0.326177 Eh
Thermal correction to Energy 0.350319 Eh
Thermal correction to Enthalpy 0.351263 Eh
Thermal correction to Gibbs Free Energy 0.269750 Eh
Sum of electronic and zero-point Energies -2218.715703 Eh
Sum of electronic and thermal Energies -2218.691561 Eh
Sum of electronic and thermal Enthalpies -2218.690617 Eh
Sum of electronic and thermal Free Energies -2218.772130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 -0.6761 3.5922 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3731 -156.4978 -168.8821 -9.9688 -20.8008 -11.8162

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