GENERAL INFO

Title: 000070562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 3 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: -2029.44508479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2701 9.7710 3.0143 10.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5286 -132.7124 -136.6744 -25.2216 16.3863 -0.7384

JOB |

Energies

Energy Value Units
SCF Done: -2029.44509250 Eh
Zero-point correction 0.162190 Eh
Thermal correction to Energy 0.181443 Eh
Thermal correction to Enthalpy 0.182387 Eh
Thermal correction to Gibbs Free Energy 0.113940 Eh
Sum of electronic and zero-point Energies -2029.282902 Eh
Sum of electronic and thermal Energies -2029.263649 Eh
Sum of electronic and thermal Enthalpies -2029.262705 Eh
Sum of electronic and thermal Free Energies -2029.331152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5877 10.0582 2.1580 10.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9806 -128.6102 -137.3302 -26.6412 17.8109 -2.6832

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