GENERAL INFO

Title: 000283041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5Cl2N3OS
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: -1750.35540484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0018 6.7328 -0.0005 7.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4624 -94.5041 -91.3351 1.1225 0.0546 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -1750.35538824 Eh
Zero-point correction 0.102958 Eh
Thermal correction to Energy 0.114882 Eh
Thermal correction to Enthalpy 0.115826 Eh
Thermal correction to Gibbs Free Energy 0.061695 Eh
Sum of electronic and zero-point Energies -1750.252431 Eh
Sum of electronic and thermal Energies -1750.240506 Eh
Sum of electronic and thermal Enthalpies -1750.239562 Eh
Sum of electronic and thermal Free Energies -1750.293693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2508 4.7780 4.5764 7.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4291 -94.4330 -94.0735 -0.7178 -0.6172 -2.9133

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