GENERAL INFO

Title: 000213020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O3S
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: -1463.17689936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9324 -5.7451 1.9145 6.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3577 -100.3352 -100.6369 -14.2332 -16.3327 3.1765

JOB |

Energies

Energy Value Units
SCF Done: -1463.17688929 Eh
Zero-point correction 0.137603 Eh
Thermal correction to Energy 0.152297 Eh
Thermal correction to Enthalpy 0.153241 Eh
Thermal correction to Gibbs Free Energy 0.095234 Eh
Sum of electronic and zero-point Energies -1463.039286 Eh
Sum of electronic and thermal Energies -1463.024592 Eh
Sum of electronic and thermal Enthalpies -1463.023648 Eh
Sum of electronic and thermal Free Energies -1463.081655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8597 5.9204 1.4294 6.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9973 -100.6915 -100.8456 -14.9790 16.8499 -3.4853

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