GENERAL INFO

Title: 000032454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -3630.47189678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8484 -0.1790 -0.4729 4.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9903 -162.5737 -151.5636 2.5963 0.3863 2.5827

JOB |

Energies

Energy Value Units
SCF Done: -3630.47186546 Eh
Zero-point correction 0.142995 Eh
Thermal correction to Energy 0.163755 Eh
Thermal correction to Enthalpy 0.164700 Eh
Thermal correction to Gibbs Free Energy 0.087521 Eh
Sum of electronic and zero-point Energies -3630.328871 Eh
Sum of electronic and thermal Energies -3630.308110 Eh
Sum of electronic and thermal Enthalpies -3630.307166 Eh
Sum of electronic and thermal Free Energies -3630.384345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5728 -1.6869 -0.0360 4.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7689 -159.0169 -151.0986 -9.2816 -0.3236 0.2908

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