GENERAL INFO

Title: 000160746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 N 2 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: -2229.83039577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1251 -7.8226 -0.6308 8.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2825 -138.7262 -145.6124 4.1491 -23.7401 0.7678

JOB |

Energies

Energy Value Units
SCF Done: -2229.83040468 Eh
Zero-point correction 0.247812 Eh
Thermal correction to Energy 0.271343 Eh
Thermal correction to Enthalpy 0.272287 Eh
Thermal correction to Gibbs Free Energy 0.189853 Eh
Sum of electronic and zero-point Energies -2229.582593 Eh
Sum of electronic and thermal Energies -2229.559061 Eh
Sum of electronic and thermal Enthalpies -2229.558117 Eh
Sum of electronic and thermal Free Energies -2229.640551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6878 7.4495 2.9388 8.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7629 -137.2025 -146.6966 -6.7374 24.1731 2.5833

Report data Creative Commons License
This HTML file Creative Commons License