GENERAL INFO

Title: 000080850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 2 O 4 S 1
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: -1768.92868365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0445 -0.1626 5.5665 5.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0428 -141.4493 -137.1916 -20.2942 -3.1857 -8.5585

JOB |

Energies

Energy Value Units
SCF Done: -1768.92866519 Eh
Zero-point correction 0.218442 Eh
Thermal correction to Energy 0.238827 Eh
Thermal correction to Enthalpy 0.239771 Eh
Thermal correction to Gibbs Free Energy 0.166046 Eh
Sum of electronic and zero-point Energies -1768.710223 Eh
Sum of electronic and thermal Energies -1768.689838 Eh
Sum of electronic and thermal Enthalpies -1768.688894 Eh
Sum of electronic and thermal Free Energies -1768.762619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1420 -0.1446 -5.5649 5.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9088 -136.8839 -136.9186 19.7055 -4.4893 6.9051

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