GENERAL INFO

Title: 000042687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -2385.43648289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5604 1.9438 -5.8835 6.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9742 -195.2689 -179.4835 5.3003 -12.8814 6.5689

JOB |

Energies

Energy Value Units
SCF Done: -2385.43637025 Eh
Zero-point correction 0.324793 Eh
Thermal correction to Energy 0.351509 Eh
Thermal correction to Enthalpy 0.352453 Eh
Thermal correction to Gibbs Free Energy 0.261857 Eh
Sum of electronic and zero-point Energies -2385.111577 Eh
Sum of electronic and thermal Energies -2385.084862 Eh
Sum of electronic and thermal Enthalpies -2385.083917 Eh
Sum of electronic and thermal Free Energies -2385.174514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9598 -0.9065 -5.9466 6.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3320 -192.4432 -178.2395 6.3670 15.8714 -6.4491

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