GENERAL INFO

Title: 000028728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 3 N 4 O 2 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: -2492.23984649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3797 -1.7280 -0.6157 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6729 -153.7081 -134.7605 -6.9485 -1.8490 -1.4430

JOB |

Energies

Energy Value Units
SCF Done: -2492.23966467 Eh
Zero-point correction 0.135601 Eh
Thermal correction to Energy 0.153653 Eh
Thermal correction to Enthalpy 0.154597 Eh
Thermal correction to Gibbs Free Energy 0.085971 Eh
Sum of electronic and zero-point Energies -2492.104063 Eh
Sum of electronic and thermal Energies -2492.086012 Eh
Sum of electronic and thermal Enthalpies -2492.085067 Eh
Sum of electronic and thermal Free Energies -2492.153693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0842 -0.6706 -2.1981 3.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2315 -148.9343 -139.4886 -5.7380 -3.7392 -8.8742

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