GENERAL INFO

Title: 000111690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 O 6 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: -2284.05477318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7025 0.4996 -5.4834 5.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1048 -141.1596 -159.3795 8.8318 3.5722 1.9083

JOB |

Energies

Energy Value Units
SCF Done: -2284.05472131 Eh
Zero-point correction 0.172103 Eh
Thermal correction to Energy 0.193414 Eh
Thermal correction to Enthalpy 0.194359 Eh
Thermal correction to Gibbs Free Energy 0.119201 Eh
Sum of electronic and zero-point Energies -2283.882618 Eh
Sum of electronic and thermal Energies -2283.861307 Eh
Sum of electronic and thermal Enthalpies -2283.860363 Eh
Sum of electronic and thermal Free Energies -2283.935520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9140 -1.2876 -5.2819 5.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2782 -143.5042 -160.9482 9.9764 -5.3298 -2.9694

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