GENERAL INFO

Title: 000254751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2O2S
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: -1310.69265122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9517 1.9337 3.8947 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1908 -81.5913 -77.9991 -4.2644 -11.4758 2.1599

JOB |

Energies

Energy Value Units
SCF Done: -1310.69261851 Eh
Zero-point correction 0.098604 Eh
Thermal correction to Energy 0.109990 Eh
Thermal correction to Enthalpy 0.110934 Eh
Thermal correction to Gibbs Free Energy 0.060061 Eh
Sum of electronic and zero-point Energies -1310.594014 Eh
Sum of electronic and thermal Energies -1310.582628 Eh
Sum of electronic and thermal Enthalpies -1310.581684 Eh
Sum of electronic and thermal Free Energies -1310.632558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5274 2.4823 3.6570 4.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9882 -80.9830 -79.8764 -6.3007 -11.7037 1.9615

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