GENERAL INFO

Title: 000135715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 I 1 N 1 O 3 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: -1304.23670490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0613 -0.7027 -1.0366 9.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3070 -135.7346 -159.6719 -18.7885 -9.4838 1.0274

JOB |

Energies

Energy Value Units
SCF Done: -1304.23673416 Eh
Zero-point correction 0.218705 Eh
Thermal correction to Energy 0.238201 Eh
Thermal correction to Enthalpy 0.239145 Eh
Thermal correction to Gibbs Free Energy 0.170033 Eh
Sum of electronic and zero-point Energies -1304.018029 Eh
Sum of electronic and thermal Energies -1303.998533 Eh
Sum of electronic and thermal Enthalpies -1303.997589 Eh
Sum of electronic and thermal Free Energies -1304.066701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8103 -2.1912 1.1276 9.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3230 -142.5346 -159.9792 15.6621 -7.6178 1.4250

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