GENERAL INFO

Title: 000221160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5
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: -584.442389420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9928 -1.9824 -0.1454 3.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5554 -79.2835 -79.0384 5.7299 -0.0995 -0.2338

JOB |

Energies

Energy Value Units
SCF Done: -584.442388128 Eh
Zero-point correction 0.192229 Eh
Thermal correction to Energy 0.203873 Eh
Thermal correction to Enthalpy 0.204818 Eh
Thermal correction to Gibbs Free Energy 0.154055 Eh
Sum of electronic and zero-point Energies -584.250159 Eh
Sum of electronic and thermal Energies -584.238515 Eh
Sum of electronic and thermal Enthalpies -584.237571 Eh
Sum of electronic and thermal Free Energies -584.288333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0076 -1.9623 0.1094 3.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4296 -79.4969 -79.0351 -5.2479 -0.2553 0.3021

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