GENERAL INFO

Title: 000124642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 7 O 7 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: -2272.09189114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9109 7.9008 -1.6226 8.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7542 -178.5839 -190.2751 13.9070 -12.5911 -9.2432

JOB |

Energies

Energy Value Units
SCF Done: -2272.09178750 Eh
Zero-point correction 0.337889 Eh
Thermal correction to Energy 0.366886 Eh
Thermal correction to Enthalpy 0.367830 Eh
Thermal correction to Gibbs Free Energy 0.276215 Eh
Sum of electronic and zero-point Energies -2271.753898 Eh
Sum of electronic and thermal Energies -2271.724902 Eh
Sum of electronic and thermal Enthalpies -2271.723957 Eh
Sum of electronic and thermal Free Energies -2271.815572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0634 8.0167 0.4280 8.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0453 -173.4821 -194.4287 -15.9052 -8.5380 3.9852

Report data Creative Commons License
This HTML file Creative Commons License