GENERAL INFO

Title: 000257769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl5N3O2S2
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: -3870.17655066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2964 2.7629 -1.0701 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7679 -194.4585 -180.8903 -23.0010 7.0187 -2.4342

JOB |

Energies

Energy Value Units
SCF Done: -3870.17657261 Eh
Zero-point correction 0.160567 Eh
Thermal correction to Energy 0.186098 Eh
Thermal correction to Enthalpy 0.187043 Eh
Thermal correction to Gibbs Free Energy 0.099460 Eh
Sum of electronic and zero-point Energies -3870.016005 Eh
Sum of electronic and thermal Energies -3869.990474 Eh
Sum of electronic and thermal Enthalpies -3869.989530 Eh
Sum of electronic and thermal Free Energies -3870.077112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2992 -2.4164 1.7142 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3499 -193.2365 -181.3608 22.1789 -14.1273 1.1705

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