GENERAL INFO

Title: 000162143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 2 N 4 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: -2646.02695382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9513 -2.2847 -7.1827 8.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3578 -206.5002 -206.9256 9.3794 30.5899 6.4470

JOB |

Energies

Energy Value Units
SCF Done: -2646.02698026 Eh
Zero-point correction 0.346351 Eh
Thermal correction to Energy 0.376845 Eh
Thermal correction to Enthalpy 0.377790 Eh
Thermal correction to Gibbs Free Energy 0.280871 Eh
Sum of electronic and zero-point Energies -2645.680629 Eh
Sum of electronic and thermal Energies -2645.650135 Eh
Sum of electronic and thermal Enthalpies -2645.649191 Eh
Sum of electronic and thermal Free Energies -2645.746109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8606 -2.9199 6.9991 8.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8948 -205.6475 -206.9241 -11.2431 27.3447 -6.4497

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