GENERAL INFO

Title: 000074277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 I 2 N 2 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: -1069.23864432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7338 0.9399 2.6170 4.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1738 -150.0038 -140.6388 5.9313 16.3953 -1.9844

JOB |

Energies

Energy Value Units
SCF Done: -1069.23865231 Eh
Zero-point correction 0.230155 Eh
Thermal correction to Energy 0.249922 Eh
Thermal correction to Enthalpy 0.250866 Eh
Thermal correction to Gibbs Free Energy 0.175117 Eh
Sum of electronic and zero-point Energies -1069.008497 Eh
Sum of electronic and thermal Energies -1068.988730 Eh
Sum of electronic and thermal Enthalpies -1068.987786 Eh
Sum of electronic and thermal Free Energies -1069.063535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6826 0.9893 2.6708 4.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6042 -150.2993 -141.2401 7.4406 20.6958 -2.6884

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