GENERAL INFO

Title: 000053696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 5 O 4 S 2
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: -2680.34085524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0943 1.2274 -2.8973 8.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.0428 -181.9708 -221.5521 -24.1369 -36.5111 0.1797

JOB |

Energies

Energy Value Units
SCF Done: -2680.34073171 Eh
Zero-point correction 0.416739 Eh
Thermal correction to Energy 0.447708 Eh
Thermal correction to Enthalpy 0.448653 Eh
Thermal correction to Gibbs Free Energy 0.349014 Eh
Sum of electronic and zero-point Energies -2679.923992 Eh
Sum of electronic and thermal Energies -2679.893023 Eh
Sum of electronic and thermal Enthalpies -2679.892079 Eh
Sum of electronic and thermal Free Energies -2679.991718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1280 0.2293 3.0514 8.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7828 -188.3172 -222.2999 31.8988 -34.5267 5.3334

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