GENERAL INFO

Title: 000042053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 4 N 1 O 2 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: -2866.62339218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2278 0.1869 4.4962 6.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1183 -149.3573 -153.1127 -4.3698 -15.9284 -1.3312

JOB |

Energies

Energy Value Units
SCF Done: -2866.62330867 Eh
Zero-point correction 0.175801 Eh
Thermal correction to Energy 0.197504 Eh
Thermal correction to Enthalpy 0.198448 Eh
Thermal correction to Gibbs Free Energy 0.119534 Eh
Sum of electronic and zero-point Energies -2866.447508 Eh
Sum of electronic and thermal Energies -2866.425805 Eh
Sum of electronic and thermal Enthalpies -2866.424860 Eh
Sum of electronic and thermal Free Energies -2866.503774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3332 0.8983 -4.3060 6.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1773 -150.5247 -152.7844 8.0350 -15.1456 2.3435

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