GENERAL INFO

Title: 000063865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 1 I 1 N 3 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: -1875.28066056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4866 -0.2657 -1.9534 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2827 -177.1868 -178.6385 4.4888 -6.8001 4.9656

JOB |

Energies

Energy Value Units
SCF Done: -1875.28070628 Eh
Zero-point correction 0.250332 Eh
Thermal correction to Energy 0.272778 Eh
Thermal correction to Enthalpy 0.273723 Eh
Thermal correction to Gibbs Free Energy 0.193684 Eh
Sum of electronic and zero-point Energies -1875.030374 Eh
Sum of electronic and thermal Energies -1875.007928 Eh
Sum of electronic and thermal Enthalpies -1875.006984 Eh
Sum of electronic and thermal Free Energies -1875.087023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2094 -1.1357 -1.9746 3.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4918 -176.2315 -178.7827 -3.8070 -9.5717 6.4268

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