GENERAL INFO

Title: 000101820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82435
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: -2008.60025734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6762 -4.7039 0.4039 5.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4446 -122.3350 -119.6415 8.7032 -24.2924 7.5996

JOB |

Energies

Energy Value Units
SCF Done: -2008.60019491 Eh
Zero-point correction 0.166897 Eh
Thermal correction to Energy 0.186661 Eh
Thermal correction to Enthalpy 0.187605 Eh
Thermal correction to Gibbs Free Energy 0.118724 Eh
Sum of electronic and zero-point Energies -2008.433298 Eh
Sum of electronic and thermal Energies -2008.413534 Eh
Sum of electronic and thermal Enthalpies -2008.412590 Eh
Sum of electronic and thermal Free Energies -2008.481471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3169 4.9736 0.2546 5.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5382 -119.8129 -123.5732 8.9707 24.4794 -6.3205

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