GENERAL INFO

Title: 000298933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5ClN4O5S
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: -1835.78759585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0866 -0.3918 0.2192 3.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0548 -132.1315 -138.2587 -4.0214 -4.3455 1.3939

JOB |

Energies

Energy Value Units
SCF Done: -1835.78759917 Eh
Zero-point correction 0.151324 Eh
Thermal correction to Energy 0.169982 Eh
Thermal correction to Enthalpy 0.170927 Eh
Thermal correction to Gibbs Free Energy 0.099462 Eh
Sum of electronic and zero-point Energies -1835.636275 Eh
Sum of electronic and thermal Energies -1835.617617 Eh
Sum of electronic and thermal Enthalpies -1835.616673 Eh
Sum of electronic and thermal Free Energies -1835.688137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0879 0.3585 -0.2566 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4141 -137.9854 -132.1169 0.3762 0.4155 2.0455

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