GENERAL INFO

Title: 000002720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1990.18095688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8905 9.6325 -3.5915 10.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9542 -118.7062 -128.8944 24.5653 12.9637 3.8495

JOB |

Energies

Energy Value Units
SCF Done: -1990.18093210 Eh
Zero-point correction 0.134966 Eh
Thermal correction to Energy 0.151574 Eh
Thermal correction to Enthalpy 0.152518 Eh
Thermal correction to Gibbs Free Energy 0.090793 Eh
Sum of electronic and zero-point Energies -1990.045966 Eh
Sum of electronic and thermal Energies -1990.029358 Eh
Sum of electronic and thermal Enthalpies -1990.028414 Eh
Sum of electronic and thermal Free Energies -1990.090139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7433 9.7530 2.8832 10.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5962 -114.3713 -129.9053 -25.0480 13.5063 -4.3168

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