GENERAL INFO

Title: 000248863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12IN5O4
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: -973.152886151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2932 0.8524 -0.3629 5.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2042 -125.9176 -134.3648 9.5268 -1.5990 -2.6339

JOB |

Energies

Energy Value Units
SCF Done: -973.152890909 Eh
Zero-point correction 0.233021 Eh
Thermal correction to Energy 0.250427 Eh
Thermal correction to Enthalpy 0.251371 Eh
Thermal correction to Gibbs Free Energy 0.186931 Eh
Sum of electronic and zero-point Energies -972.919869 Eh
Sum of electronic and thermal Energies -972.902464 Eh
Sum of electronic and thermal Enthalpies -972.901519 Eh
Sum of electronic and thermal Free Energies -972.965960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2180 -0.8539 -0.9624 5.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3544 -126.4196 -133.1256 10.3331 3.6548 4.5798

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