GENERAL INFO

Title: 000101821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 N 4 O 4 S 2
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: -2008.59211948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2748 6.7870 5.8211 8.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3795 -104.1742 -124.8423 0.5819 -0.5695 -10.4872

JOB |

Energies

Energy Value Units
SCF Done: -2008.59213414 Eh
Zero-point correction 0.166155 Eh
Thermal correction to Energy 0.186412 Eh
Thermal correction to Enthalpy 0.187356 Eh
Thermal correction to Gibbs Free Energy 0.117088 Eh
Sum of electronic and zero-point Energies -2008.425979 Eh
Sum of electronic and thermal Energies -2008.405722 Eh
Sum of electronic and thermal Enthalpies -2008.404778 Eh
Sum of electronic and thermal Free Energies -2008.475046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9043 6.9391 5.5730 8.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4970 -104.1683 -125.0684 0.8138 -2.0151 -11.4022

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