GENERAL INFO

Title: 000083905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 I 2 N 3 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: -1509.11773994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5145 -1.1859 5.2542 7.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9786 -193.3734 -202.3892 28.1374 11.8409 -15.2563

JOB |

Energies

Energy Value Units
SCF Done: -1509.11766058 Eh
Zero-point correction 0.389598 Eh
Thermal correction to Energy 0.417770 Eh
Thermal correction to Enthalpy 0.418714 Eh
Thermal correction to Gibbs Free Energy 0.325385 Eh
Sum of electronic and zero-point Energies -1508.728063 Eh
Sum of electronic and thermal Energies -1508.699890 Eh
Sum of electronic and thermal Enthalpies -1508.698946 Eh
Sum of electronic and thermal Free Energies -1508.792275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5101 -5.3662 -0.4727 7.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8946 -190.6796 -202.7641 3.2795 33.3816 -18.0705

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