GENERAL INFO

Title: 000254045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClN7S2
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: -1984.78869767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.5433 0.0002 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1230 -126.9645 -133.9358 0.0019 0.0076 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1984.78869767 Eh
Zero-point correction 0.154861 Eh
Thermal correction to Energy 0.169753 Eh
Thermal correction to Enthalpy 0.170697 Eh
Thermal correction to Gibbs Free Energy 0.110817 Eh
Sum of electronic and zero-point Energies -1984.633836 Eh
Sum of electronic and thermal Energies -1984.618945 Eh
Sum of electronic and thermal Enthalpies -1984.618001 Eh
Sum of electronic and thermal Free Energies -1984.677880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5433 -0.0008 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1230 -125.8033 -133.9358 0.0000 0.0016 0.0032

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