GENERAL INFO

Title: 000083902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 I 1 N 4 O 4 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: -1745.31940534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7927 5.5872 -0.1130 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3677 -189.1642 -216.0921 31.1081 -2.0059 -8.4168

JOB |

Energies

Energy Value Units
SCF Done: -1745.31938729 Eh
Zero-point correction 0.485491 Eh
Thermal correction to Energy 0.516926 Eh
Thermal correction to Enthalpy 0.517870 Eh
Thermal correction to Gibbs Free Energy 0.417854 Eh
Sum of electronic and zero-point Energies -1744.833896 Eh
Sum of electronic and thermal Energies -1744.802461 Eh
Sum of electronic and thermal Enthalpies -1744.801517 Eh
Sum of electronic and thermal Free Energies -1744.901534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2550 -3.3779 -0.0645 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5948 -211.2660 -216.3082 6.4191 10.7146 4.4900

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