GENERAL INFO

Title: 000130614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 I 1 N 5 O 7 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: -1865.24451331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4442 -5.7578 -1.1856 11.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3522 -208.2223 -198.3606 1.5658 -12.4303 3.2154

JOB |

Energies

Energy Value Units
SCF Done: -1865.24437213 Eh
Zero-point correction 0.328066 Eh
Thermal correction to Energy 0.355531 Eh
Thermal correction to Enthalpy 0.356475 Eh
Thermal correction to Gibbs Free Energy 0.266612 Eh
Sum of electronic and zero-point Energies -1864.916306 Eh
Sum of electronic and thermal Energies -1864.888842 Eh
Sum of electronic and thermal Enthalpies -1864.887897 Eh
Sum of electronic and thermal Free Energies -1864.977760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7375 6.7013 1.5755 11.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0382 -209.8322 -202.7469 -5.0415 8.9460 -7.3179

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