GENERAL INFO

Title: 000032422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 6 N 3 O 1 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: -3897.07125823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2389 -0.2329 -0.8965 5.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5982 -195.6628 -173.4064 1.9121 3.3232 -4.1453

JOB |

Energies

Energy Value Units
SCF Done: -3897.07115785 Eh
Zero-point correction 0.198509 Eh
Thermal correction to Energy 0.222810 Eh
Thermal correction to Enthalpy 0.223754 Eh
Thermal correction to Gibbs Free Energy 0.138853 Eh
Sum of electronic and zero-point Energies -3896.872649 Eh
Sum of electronic and thermal Energies -3896.848348 Eh
Sum of electronic and thermal Enthalpies -3896.847404 Eh
Sum of electronic and thermal Free Energies -3896.932305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2400 0.1573 0.9066 5.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6015 -195.3418 -174.0403 -0.8424 -2.9819 5.5868

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