GENERAL INFO

Title: 000131342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 3 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: -1746.88225784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4518 2.9184 -6.9373 10.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9445 -120.5383 -137.0412 -12.1369 -3.4487 -2.5931

JOB |

Energies

Energy Value Units
SCF Done: -1746.88217745 Eh
Zero-point correction 0.201286 Eh
Thermal correction to Energy 0.221264 Eh
Thermal correction to Enthalpy 0.222209 Eh
Thermal correction to Gibbs Free Energy 0.151140 Eh
Sum of electronic and zero-point Energies -1746.680891 Eh
Sum of electronic and thermal Energies -1746.660913 Eh
Sum of electronic and thermal Enthalpies -1746.659969 Eh
Sum of electronic and thermal Free Energies -1746.731038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3857 -1.4083 -7.4589 10.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6948 -120.2962 -134.8390 -12.4342 1.4696 3.3722

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