GENERAL INFO

Title: 000133413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 I 2 N 2 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: -1391.32684703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.9006 0.0079 0.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4550 -145.1443 -141.6122 0.0246 -6.3245 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1391.32683939 Eh
Zero-point correction 0.221936 Eh
Thermal correction to Energy 0.242504 Eh
Thermal correction to Enthalpy 0.243448 Eh
Thermal correction to Gibbs Free Energy 0.161914 Eh
Sum of electronic and zero-point Energies -1391.104904 Eh
Sum of electronic and thermal Energies -1391.084335 Eh
Sum of electronic and thermal Enthalpies -1391.083391 Eh
Sum of electronic and thermal Free Energies -1391.164926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.9006 0.0043 0.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6036 -142.7704 -141.4629 -0.0004 -5.9982 0.0227

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