GENERAL INFO

Title: 000032456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 6 N 3 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: -3708.97053451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1901 -0.3748 -0.0054 5.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1000 -176.4129 -163.9911 -2.5826 0.0032 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -3708.97056192 Eh
Zero-point correction 0.199276 Eh
Thermal correction to Energy 0.221987 Eh
Thermal correction to Enthalpy 0.222931 Eh
Thermal correction to Gibbs Free Energy 0.141867 Eh
Sum of electronic and zero-point Energies -3708.771286 Eh
Sum of electronic and thermal Energies -3708.748575 Eh
Sum of electronic and thermal Enthalpies -3708.747631 Eh
Sum of electronic and thermal Free Energies -3708.828695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1765 -0.5352 -0.0010 5.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5728 -176.0708 -163.9914 4.1338 -0.0034 0.0091

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