GENERAL INFO

Title: 000146861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -2304.80163248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7072 -4.7915 1.5642 13.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7858 -161.8418 -148.8552 18.9396 1.8974 -0.8625

JOB |

Energies

Energy Value Units
SCF Done: -2304.80161935 Eh
Zero-point correction 0.232527 Eh
Thermal correction to Energy 0.257354 Eh
Thermal correction to Enthalpy 0.258299 Eh
Thermal correction to Gibbs Free Energy 0.173170 Eh
Sum of electronic and zero-point Energies -2304.569092 Eh
Sum of electronic and thermal Energies -2304.544265 Eh
Sum of electronic and thermal Enthalpies -2304.543321 Eh
Sum of electronic and thermal Free Energies -2304.628449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4270 2.3327 -1.0767 13.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2785 -152.5360 -152.8688 5.1950 -8.5975 3.2113

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