GENERAL INFO

Title: 000254692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12IN5O5
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: -1048.27242203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0754 2.6241 -4.4553 14.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6535 -125.0081 -134.8089 -9.4455 -5.2738 -13.3273

JOB |

Energies

Energy Value Units
SCF Done: -1048.27240320 Eh
Zero-point correction 0.235861 Eh
Thermal correction to Energy 0.256029 Eh
Thermal correction to Enthalpy 0.256973 Eh
Thermal correction to Gibbs Free Energy 0.185667 Eh
Sum of electronic and zero-point Energies -1048.036542 Eh
Sum of electronic and thermal Energies -1048.016374 Eh
Sum of electronic and thermal Enthalpies -1048.015430 Eh
Sum of electronic and thermal Free Energies -1048.086736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4052 -11.3322 -3.7992 14.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0605 -175.7388 -140.3317 14.8563 -13.7946 4.4948

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