GENERAL INFO

Title: 000146678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 5 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: -2213.81612839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1714 5.6726 4.1055 8.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6193 -140.7520 -144.6053 -0.7265 -20.8015 3.8597

JOB |

Energies

Energy Value Units
SCF Done: -2213.81613254 Eh
Zero-point correction 0.259619 Eh
Thermal correction to Energy 0.283179 Eh
Thermal correction to Enthalpy 0.284123 Eh
Thermal correction to Gibbs Free Energy 0.201783 Eh
Sum of electronic and zero-point Energies -2213.556513 Eh
Sum of electronic and thermal Energies -2213.532953 Eh
Sum of electronic and thermal Enthalpies -2213.532009 Eh
Sum of electronic and thermal Free Energies -2213.614350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7465 6.3404 3.6118 8.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9174 -140.5104 -147.5704 -7.2265 -23.6108 3.1925

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