GENERAL INFO

Title: 000226559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN3O4S2
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: -1953.35947316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0726 1.8495 5.8795 6.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1123 -117.3070 -117.2988 6.1797 -3.8059 -13.4581

JOB |

Energies

Energy Value Units
SCF Done: -1953.35947292 Eh
Zero-point correction 0.150943 Eh
Thermal correction to Energy 0.169270 Eh
Thermal correction to Enthalpy 0.170215 Eh
Thermal correction to Gibbs Free Energy 0.103735 Eh
Sum of electronic and zero-point Energies -1953.208530 Eh
Sum of electronic and thermal Energies -1953.190202 Eh
Sum of electronic and thermal Enthalpies -1953.189258 Eh
Sum of electronic and thermal Free Energies -1953.255738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0912 1.7740 5.8962 6.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2078 -117.1553 -118.3490 5.9973 -3.7913 -14.0869

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