GENERAL INFO

Title: 000221093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5
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: -545.201759733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 -2.0189 -0.0081 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3537 -54.8588 -72.2258 7.7347 0.0492 0.0590

JOB |

Energies

Energy Value Units
SCF Done: -545.201739910 Eh
Zero-point correction 0.163400 Eh
Thermal correction to Energy 0.174292 Eh
Thermal correction to Enthalpy 0.175236 Eh
Thermal correction to Gibbs Free Energy 0.126886 Eh
Sum of electronic and zero-point Energies -545.038340 Eh
Sum of electronic and thermal Energies -545.027448 Eh
Sum of electronic and thermal Enthalpies -545.026504 Eh
Sum of electronic and thermal Free Energies -545.074854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6720 1.9835 -0.0013 2.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4174 -55.7119 -72.2255 -8.6377 -0.0146 -0.0315

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