GENERAL INFO

Title: 000234620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3ClN2O4S
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: -1421.80160366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9037 3.7583 -0.0733 6.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7053 -81.0280 -86.1171 -0.9108 1.1515 -0.6698

JOB |

Energies

Energy Value Units
SCF Done: -1421.80153837 Eh
Zero-point correction 0.082514 Eh
Thermal correction to Energy 0.094195 Eh
Thermal correction to Enthalpy 0.095140 Eh
Thermal correction to Gibbs Free Energy 0.043410 Eh
Sum of electronic and zero-point Energies -1421.719025 Eh
Sum of electronic and thermal Energies -1421.707343 Eh
Sum of electronic and thermal Enthalpies -1421.706399 Eh
Sum of electronic and thermal Free Energies -1421.758128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9653 3.5508 0.9575 6.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8228 -80.9260 -86.6428 -3.5568 2.4115 0.0491

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