GENERAL INFO

Title: 000190250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 I 1 N 1 O 2 P 1 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: -2224.55625634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8441 -0.0866 2.9902 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1195 -140.4119 -144.6883 2.2416 0.2460 9.8843

JOB |

Energies

Energy Value Units
SCF Done: -2224.55636824 Eh
Zero-point correction 0.188993 Eh
Thermal correction to Energy 0.209798 Eh
Thermal correction to Enthalpy 0.210742 Eh
Thermal correction to Gibbs Free Energy 0.134743 Eh
Sum of electronic and zero-point Energies -2224.367375 Eh
Sum of electronic and thermal Energies -2224.346570 Eh
Sum of electronic and thermal Enthalpies -2224.345626 Eh
Sum of electronic and thermal Free Energies -2224.421625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2648 2.6860 0.0276 3.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4249 -145.6851 -137.9425 2.6677 -1.5006 8.6633

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