GENERAL INFO

Title: 000035178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 1 N 6 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: -2005.57109607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8718 1.4255 0.0570 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6098 -140.3915 -137.5195 -0.5962 -0.1371 0.1423

JOB |

Energies

Energy Value Units
SCF Done: -2005.57109385 Eh
Zero-point correction 0.147101 Eh
Thermal correction to Energy 0.165586 Eh
Thermal correction to Enthalpy 0.166530 Eh
Thermal correction to Gibbs Free Energy 0.097587 Eh
Sum of electronic and zero-point Energies -2005.423993 Eh
Sum of electronic and thermal Energies -2005.405508 Eh
Sum of electronic and thermal Enthalpies -2005.404564 Eh
Sum of electronic and thermal Free Energies -2005.473506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8624 -1.4583 0.0061 5.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6702 -140.9397 -137.5236 0.2417 0.0212 0.0153

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