GENERAL INFO

Title: 000035176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26612
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: -2005.65367798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9220 -0.5691 0.0500 3.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5795 -141.6672 -136.3012 3.5439 -0.5397 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -2005.65366941 Eh
Zero-point correction 0.150930 Eh
Thermal correction to Energy 0.168669 Eh
Thermal correction to Enthalpy 0.169613 Eh
Thermal correction to Gibbs Free Energy 0.099458 Eh
Sum of electronic and zero-point Energies -2005.502740 Eh
Sum of electronic and thermal Energies -2005.485000 Eh
Sum of electronic and thermal Enthalpies -2005.484056 Eh
Sum of electronic and thermal Free Energies -2005.554211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9260 0.5428 0.0185 3.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7116 -141.6176 -136.3138 -3.9558 0.0965 0.0593

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