GENERAL INFO

Title: 000019384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 2 N 1 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: -2404.09284369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6448 -2.1077 -0.0349 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8720 -174.3692 -177.5312 10.1941 63.1930 0.9998

JOB |

Energies

Energy Value Units
SCF Done: -2404.09283663 Eh
Zero-point correction 0.287481 Eh
Thermal correction to Energy 0.314003 Eh
Thermal correction to Enthalpy 0.314947 Eh
Thermal correction to Gibbs Free Energy 0.225602 Eh
Sum of electronic and zero-point Energies -2403.805356 Eh
Sum of electronic and thermal Energies -2403.778834 Eh
Sum of electronic and thermal Enthalpies -2403.777889 Eh
Sum of electronic and thermal Free Energies -2403.867235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6249 2.1146 0.2794 3.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4983 -173.4672 -172.0064 21.7388 -58.5427 -3.0277

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