GENERAL INFO

Title: 000027687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 N 4 O 3 S 1
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: -2108.02287890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1088 -3.0071 0.7479 3.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1965 -128.7162 -132.3477 -0.8717 12.6622 2.3071

JOB |

Energies

Energy Value Units
SCF Done: -2108.02293373 Eh
Zero-point correction 0.149722 Eh
Thermal correction to Energy 0.167680 Eh
Thermal correction to Enthalpy 0.168624 Eh
Thermal correction to Gibbs Free Energy 0.101132 Eh
Sum of electronic and zero-point Energies -2107.873212 Eh
Sum of electronic and thermal Energies -2107.855254 Eh
Sum of electronic and thermal Enthalpies -2107.854310 Eh
Sum of electronic and thermal Free Energies -2107.921802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0595 -2.7976 1.3715 3.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7779 -127.4268 -133.1772 0.7024 12.6492 1.6673

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