GENERAL INFO

Title: 000002732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1807.10874317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0676 -3.3373 6.2589 7.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2458 -136.0758 -145.7706 -2.5786 -1.3221 13.5324

JOB |

Energies

Energy Value Units
SCF Done: -1807.10877098 Eh
Zero-point correction 0.226991 Eh
Thermal correction to Energy 0.247496 Eh
Thermal correction to Enthalpy 0.248440 Eh
Thermal correction to Gibbs Free Energy 0.176707 Eh
Sum of electronic and zero-point Energies -1806.881780 Eh
Sum of electronic and thermal Energies -1806.861275 Eh
Sum of electronic and thermal Enthalpies -1806.860331 Eh
Sum of electronic and thermal Free Energies -1806.932064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9961 5.0976 4.9613 7.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8764 -144.8798 -136.9597 -5.1943 0.6283 -13.2088

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