GENERAL INFO

Title: 000118668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 2 O 1 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: -1776.91167620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9543 -0.1309 -0.8075 4.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3588 -153.6395 -154.3645 -10.0331 2.9045 -4.8188

JOB |

Energies

Energy Value Units
SCF Done: -1776.91175183 Eh
Zero-point correction 0.334211 Eh
Thermal correction to Energy 0.357567 Eh
Thermal correction to Enthalpy 0.358511 Eh
Thermal correction to Gibbs Free Energy 0.276629 Eh
Sum of electronic and zero-point Energies -1776.577541 Eh
Sum of electronic and thermal Energies -1776.554185 Eh
Sum of electronic and thermal Enthalpies -1776.553241 Eh
Sum of electronic and thermal Free Energies -1776.635123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9658 -0.5477 -0.5219 4.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6738 -148.2153 -156.6441 -8.8297 -1.0162 -4.6030

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