GENERAL INFO

Title: 000155167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 4 N 1 O 3 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: -2942.00521526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5315 -1.7367 1.5993 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1449 -159.5349 -145.5324 5.1154 -7.9663 -4.9443

JOB |

Energies

Energy Value Units
SCF Done: -2942.00519945 Eh
Zero-point correction 0.183434 Eh
Thermal correction to Energy 0.205321 Eh
Thermal correction to Enthalpy 0.206265 Eh
Thermal correction to Gibbs Free Energy 0.127423 Eh
Sum of electronic and zero-point Energies -2941.821766 Eh
Sum of electronic and thermal Energies -2941.799878 Eh
Sum of electronic and thermal Enthalpies -2941.798934 Eh
Sum of electronic and thermal Free Energies -2941.877777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6439 2.2828 0.0657 2.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3313 -148.9531 -156.9637 9.5600 2.9963 8.0155

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