GENERAL INFO

Title: 000240739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O4S
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: -1652.49307670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7814 -2.2478 2.9975 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6778 -123.8323 -118.9163 19.1684 17.5743 -2.1759

JOB |

Energies

Energy Value Units
SCF Done: -1652.49308126 Eh
Zero-point correction 0.159904 Eh
Thermal correction to Energy 0.177015 Eh
Thermal correction to Enthalpy 0.177959 Eh
Thermal correction to Gibbs Free Energy 0.114297 Eh
Sum of electronic and zero-point Energies -1652.333177 Eh
Sum of electronic and thermal Energies -1652.316066 Eh
Sum of electronic and thermal Enthalpies -1652.315122 Eh
Sum of electronic and thermal Free Energies -1652.378784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6597 2.3495 2.9893 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3681 -122.5041 -119.6726 19.1228 -17.9218 1.9383

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