GENERAL INFO

Title: 000134240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 I 1 N 1 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: -1466.23638778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8983 -4.0666 0.7744 4.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6825 -190.4726 -171.5358 33.4560 -16.5632 7.4421

JOB |

Energies

Energy Value Units
SCF Done: -1466.23631074 Eh
Zero-point correction 0.430927 Eh
Thermal correction to Energy 0.460081 Eh
Thermal correction to Enthalpy 0.461025 Eh
Thermal correction to Gibbs Free Energy 0.361216 Eh
Sum of electronic and zero-point Energies -1465.805384 Eh
Sum of electronic and thermal Energies -1465.776230 Eh
Sum of electronic and thermal Enthalpies -1465.775286 Eh
Sum of electronic and thermal Free Energies -1465.875094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 -3.9755 -0.7789 4.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8895 -194.4813 -171.5254 -24.0169 -14.6321 -8.3683

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