GENERAL INFO

Title: 000208699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: -1928.10779401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3068 -3.4499 3.0085 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3112 -175.4063 -168.2816 19.7686 6.0498 -16.9304

JOB |

Energies

Energy Value Units
SCF Done: -1928.10779378 Eh
Zero-point correction 0.366762 Eh
Thermal correction to Energy 0.390319 Eh
Thermal correction to Enthalpy 0.391264 Eh
Thermal correction to Gibbs Free Energy 0.314392 Eh
Sum of electronic and zero-point Energies -1927.741031 Eh
Sum of electronic and thermal Energies -1927.717474 Eh
Sum of electronic and thermal Enthalpies -1927.716530 Eh
Sum of electronic and thermal Free Energies -1927.793402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4897 3.3795 -3.0635 4.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0131 -179.8317 -168.7808 -16.2340 -2.2566 -19.9981

Report data Creative Commons License
This HTML file Creative Commons License