GENERAL INFO

Title: 000063688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40511
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: -2042.19288505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4277 5.7182 -1.4393 6.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4781 -235.8087 -202.9018 -5.5523 -6.4113 4.5070

JOB |

Energies

Energy Value Units
SCF Done: -2042.19289936 Eh
Zero-point correction 0.374231 Eh
Thermal correction to Energy 0.404863 Eh
Thermal correction to Enthalpy 0.405807 Eh
Thermal correction to Gibbs Free Energy 0.306958 Eh
Sum of electronic and zero-point Energies -2041.818669 Eh
Sum of electronic and thermal Energies -2041.788036 Eh
Sum of electronic and thermal Enthalpies -2041.787092 Eh
Sum of electronic and thermal Free Energies -2041.885941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2168 5.3201 -2.7287 6.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4538 -225.2795 -206.9394 7.7893 -12.3869 15.0441

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