GENERAL INFO

Title: 000064006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 I 1 N 5 O 2 S 2
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: -2462.32381996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5364 5.7808 -0.7530 6.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5217 -214.7965 -217.9947 16.7884 19.9579 -2.5913

JOB |

Energies

Energy Value Units
SCF Done: -2462.32376012 Eh
Zero-point correction 0.338143 Eh
Thermal correction to Energy 0.368166 Eh
Thermal correction to Enthalpy 0.369111 Eh
Thermal correction to Gibbs Free Energy 0.269298 Eh
Sum of electronic and zero-point Energies -2461.985617 Eh
Sum of electronic and thermal Energies -2461.955594 Eh
Sum of electronic and thermal Enthalpies -2461.954650 Eh
Sum of electronic and thermal Free Energies -2462.054462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0584 -5.2967 2.8507 6.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.4972 -217.4898 -213.2490 -29.8587 -8.8565 -5.1804

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