GENERAL INFO

Title: 000196459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 5 O 3
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: -897.998409062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9221 3.0158 -1.1142 3.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9448 -132.1704 -124.3293 -0.3271 11.9173 -1.4887

JOB |

Energies

Energy Value Units
SCF Done: -897.998505240 Eh
Zero-point correction 0.228600 Eh
Thermal correction to Energy 0.245669 Eh
Thermal correction to Enthalpy 0.246613 Eh
Thermal correction to Gibbs Free Energy 0.181212 Eh
Sum of electronic and zero-point Energies -897.769905 Eh
Sum of electronic and thermal Energies -897.752836 Eh
Sum of electronic and thermal Enthalpies -897.751892 Eh
Sum of electronic and thermal Free Energies -897.817293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 3.5650 -0.6825 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5595 -126.5996 -125.9392 1.8427 12.0482 0.5373

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