GENERAL INFO

Title: 000125043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 I 1 N 4 O 3 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: -1557.18148867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5706 -0.1790 -1.3007 3.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0749 -206.8280 -181.7632 -0.6227 44.0185 8.6109

JOB |

Energies

Energy Value Units
SCF Done: -1557.18141390 Eh
Zero-point correction 0.484037 Eh
Thermal correction to Energy 0.514629 Eh
Thermal correction to Enthalpy 0.515573 Eh
Thermal correction to Gibbs Free Energy 0.414518 Eh
Sum of electronic and zero-point Energies -1556.697377 Eh
Sum of electronic and thermal Energies -1556.666785 Eh
Sum of electronic and thermal Enthalpies -1556.665841 Eh
Sum of electronic and thermal Free Energies -1556.766896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3951 1.4278 0.9548 3.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4973 -203.9485 -193.1946 6.1676 43.4113 11.0750

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