GENERAL INFO

Title: 000064005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 I 1 N 5 O 2 S 2
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: -2042.19316240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6030 4.2741 -1.3565 4.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2154 -230.3382 -204.7111 -9.2005 -4.0130 8.3668

JOB |

Energies

Energy Value Units
SCF Done: -2042.19312116 Eh
Zero-point correction 0.374434 Eh
Thermal correction to Energy 0.403958 Eh
Thermal correction to Enthalpy 0.404902 Eh
Thermal correction to Gibbs Free Energy 0.309233 Eh
Sum of electronic and zero-point Energies -2041.818687 Eh
Sum of electronic and thermal Energies -2041.789163 Eh
Sum of electronic and thermal Enthalpies -2041.788219 Eh
Sum of electronic and thermal Free Energies -2041.883889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6903 -4.1195 2.2863 4.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5731 -218.8302 -208.8783 18.7683 -3.3342 13.9752

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