GENERAL INFO

Title: 000142424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 5
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: -503.453481450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7494 7.9700 -0.0005 8.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5016 -61.7593 -62.2964 -0.8030 0.0015 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -503.453483035 Eh
Zero-point correction 0.088234 Eh
Thermal correction to Energy 0.096017 Eh
Thermal correction to Enthalpy 0.096961 Eh
Thermal correction to Gibbs Free Energy 0.055252 Eh
Sum of electronic and zero-point Energies -503.365249 Eh
Sum of electronic and thermal Energies -503.357466 Eh
Sum of electronic and thermal Enthalpies -503.356522 Eh
Sum of electronic and thermal Free Energies -503.398231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6992 7.9745 0.0005 8.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5698 -62.3285 -62.2964 0.3499 0.0015 0.0001

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