GENERAL INFO

Title: 000186841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 3 N 3 O 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: -2438.33729410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1623 2.9033 -1.6452 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9816 -113.6241 -129.2393 -12.2559 6.4065 2.5993

JOB |

Energies

Energy Value Units
SCF Done: -2438.33726269 Eh
Zero-point correction 0.156705 Eh
Thermal correction to Energy 0.176324 Eh
Thermal correction to Enthalpy 0.177268 Eh
Thermal correction to Gibbs Free Energy 0.107121 Eh
Sum of electronic and zero-point Energies -2438.180558 Eh
Sum of electronic and thermal Energies -2438.160939 Eh
Sum of electronic and thermal Enthalpies -2438.159994 Eh
Sum of electronic and thermal Free Energies -2438.230141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2303 2.7718 1.7373 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8381 -112.7528 -129.5690 11.3774 6.2834 -2.5719

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