GENERAL INFO

Title: 000182307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 N 2 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: -2230.84339035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6641 0.8908 3.6933 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3727 -157.9989 -157.0202 3.0643 15.3987 3.6718

JOB |

Energies

Energy Value Units
SCF Done: -2230.84337155 Eh
Zero-point correction 0.254933 Eh
Thermal correction to Energy 0.278410 Eh
Thermal correction to Enthalpy 0.279354 Eh
Thermal correction to Gibbs Free Energy 0.197505 Eh
Sum of electronic and zero-point Energies -2230.588439 Eh
Sum of electronic and thermal Energies -2230.564961 Eh
Sum of electronic and thermal Enthalpies -2230.564017 Eh
Sum of electronic and thermal Free Energies -2230.645867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6146 1.6000 3.4974 5.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0669 -160.7453 -154.4983 -7.4582 -14.1484 -0.2508

Report data Creative Commons License
This HTML file Creative Commons License