GENERAL INFO

Title: 000003726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 I 1 N 3 O 1 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: -1457.26415804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1165 6.4780 -0.0055 6.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5163 -191.4074 -178.8416 41.6201 9.9118 -3.5400

JOB |

Energies

Energy Value Units
SCF Done: -1457.26415373 Eh
Zero-point correction 0.316157 Eh
Thermal correction to Energy 0.340563 Eh
Thermal correction to Enthalpy 0.341507 Eh
Thermal correction to Gibbs Free Energy 0.257047 Eh
Sum of electronic and zero-point Energies -1456.947997 Eh
Sum of electronic and thermal Energies -1456.923591 Eh
Sum of electronic and thermal Enthalpies -1456.922647 Eh
Sum of electronic and thermal Free Energies -1457.007106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1264 5.8587 1.7702 6.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6975 -200.4943 -181.4583 34.5886 18.5362 -10.9945

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