GENERAL INFO

Title: 000240311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2O4S
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: -1461.06131210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5934 4.5898 -0.4301 6.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0831 -86.1001 -93.5886 -1.8381 -0.4658 -0.3801

JOB |

Energies

Energy Value Units
SCF Done: -1461.06127509 Eh
Zero-point correction 0.109531 Eh
Thermal correction to Energy 0.122957 Eh
Thermal correction to Enthalpy 0.123901 Eh
Thermal correction to Gibbs Free Energy 0.068332 Eh
Sum of electronic and zero-point Energies -1460.951744 Eh
Sum of electronic and thermal Energies -1460.938318 Eh
Sum of electronic and thermal Enthalpies -1460.937374 Eh
Sum of electronic and thermal Free Energies -1460.992943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3627 -4.7623 -0.8001 6.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9737 -87.3791 -93.3009 -1.6924 1.8007 1.8239

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