GENERAL INFO

Title: 000187822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 1 O 4 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: -1792.25781626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3239 -2.4749 -3.2902 7.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6472 -131.0443 -147.2860 -16.0809 7.9313 -4.8943

JOB |

Energies

Energy Value Units
SCF Done: -1792.25780576 Eh
Zero-point correction 0.259565 Eh
Thermal correction to Energy 0.281353 Eh
Thermal correction to Enthalpy 0.282298 Eh
Thermal correction to Gibbs Free Energy 0.204902 Eh
Sum of electronic and zero-point Energies -1791.998241 Eh
Sum of electronic and thermal Energies -1791.976452 Eh
Sum of electronic and thermal Enthalpies -1791.975508 Eh
Sum of electronic and thermal Free Energies -1792.052904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0482 -3.2645 -3.1147 7.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2969 -135.4397 -147.5234 -21.7952 8.3300 -2.6180

Report data Creative Commons License
This HTML file Creative Commons License