GENERAL INFO

Title: 000259879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10IN5
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: -671.425349653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3279 2.5588 -0.1442 5.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5475 -82.5020 -116.2639 1.9721 -0.3998 0.3953

JOB |

Energies

Energy Value Units
SCF Done: -671.425454949 Eh
Zero-point correction 0.194453 Eh
Thermal correction to Energy 0.209064 Eh
Thermal correction to Enthalpy 0.210009 Eh
Thermal correction to Gibbs Free Energy 0.150779 Eh
Sum of electronic and zero-point Energies -671.231002 Eh
Sum of electronic and thermal Energies -671.216391 Eh
Sum of electronic and thermal Enthalpies -671.215446 Eh
Sum of electronic and thermal Free Energies -671.274676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5564 -2.1285 0.0032 5.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2818 -82.5658 -116.2870 -8.4480 -0.0130 0.0668

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