GENERAL INFO

Title: 000148718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80060
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: -1776.86855201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5998 -1.8083 0.0051 3.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5114 -139.9534 -159.0531 -3.4990 3.5538 1.9849

JOB |

Energies

Energy Value Units
SCF Done: -1776.86856063 Eh
Zero-point correction 0.336733 Eh
Thermal correction to Energy 0.358372 Eh
Thermal correction to Enthalpy 0.359317 Eh
Thermal correction to Gibbs Free Energy 0.285618 Eh
Sum of electronic and zero-point Energies -1776.531827 Eh
Sum of electronic and thermal Energies -1776.510188 Eh
Sum of electronic and thermal Enthalpies -1776.509244 Eh
Sum of electronic and thermal Free Energies -1776.582943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6345 1.7350 0.2807 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6723 -139.3937 -159.6931 -2.1635 -3.5190 -0.8661

Report data Creative Commons License
This HTML file Creative Commons License