GENERAL INFO

Title: 000001830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 1 N 4 O 4
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: -957.122807641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3461 3.2280 -0.9610 5.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1298 -133.9746 -135.8049 12.0098 -13.0368 -0.5720

JOB |

Energies

Energy Value Units
SCF Done: -957.122727907 Eh
Zero-point correction 0.245027 Eh
Thermal correction to Energy 0.263459 Eh
Thermal correction to Enthalpy 0.264403 Eh
Thermal correction to Gibbs Free Energy 0.196701 Eh
Sum of electronic and zero-point Energies -956.877701 Eh
Sum of electronic and thermal Energies -956.859269 Eh
Sum of electronic and thermal Enthalpies -956.858325 Eh
Sum of electronic and thermal Free Energies -956.926027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6788 -0.9375 -2.7314 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8482 -132.0333 -136.3126 10.1275 17.8064 4.9053

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