GENERAL INFO

Title: 000059792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1447.32555205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1880 -0.8835 4.2740 7.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3367 -173.0358 -179.8756 -2.5937 -10.2662 3.0965

JOB |

Energies

Energy Value Units
SCF Done: -1447.32554471 Eh
Zero-point correction 0.452909 Eh
Thermal correction to Energy 0.481499 Eh
Thermal correction to Enthalpy 0.482443 Eh
Thermal correction to Gibbs Free Energy 0.388914 Eh
Sum of electronic and zero-point Energies -1446.872636 Eh
Sum of electronic and thermal Energies -1446.844046 Eh
Sum of electronic and thermal Enthalpies -1446.843102 Eh
Sum of electronic and thermal Free Energies -1446.936630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1030 1.5717 -4.1964 7.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1445 -170.6944 -180.7695 -1.1128 10.8362 1.9675

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