GENERAL INFO

Title: 000122196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 3 N 1 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: -1590.76630703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8134 0.4644 2.2955 11.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3393 -202.1658 -208.3733 28.2700 30.1534 -3.1118

JOB |

Energies

Energy Value Units
SCF Done: -1590.76625405 Eh
Zero-point correction 0.247206 Eh
Thermal correction to Energy 0.277299 Eh
Thermal correction to Enthalpy 0.278243 Eh
Thermal correction to Gibbs Free Energy 0.174902 Eh
Sum of electronic and zero-point Energies -1590.519048 Eh
Sum of electronic and thermal Energies -1590.488955 Eh
Sum of electronic and thermal Enthalpies -1590.488011 Eh
Sum of electronic and thermal Free Energies -1590.591352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8661 -2.0782 0.2056 11.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1995 -201.5180 -196.1196 -1.5350 33.7141 6.1503

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