GENERAL INFO

Title: 000059790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 I 1 N 2 O 2 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: -1329.57379812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5517 3.1575 -5.6329 6.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9404 -152.0708 -170.8140 -7.4160 9.6738 12.2456

JOB |

Energies

Energy Value Units
SCF Done: -1329.57371200 Eh
Zero-point correction 0.368790 Eh
Thermal correction to Energy 0.394395 Eh
Thermal correction to Enthalpy 0.395339 Eh
Thermal correction to Gibbs Free Energy 0.306439 Eh
Sum of electronic and zero-point Energies -1329.204922 Eh
Sum of electronic and thermal Energies -1329.179317 Eh
Sum of electronic and thermal Enthalpies -1329.178373 Eh
Sum of electronic and thermal Free Energies -1329.267273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0901 -4.9502 -3.7619 6.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7840 -164.6391 -158.9287 -17.4459 -11.4330 -15.5450

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