GENERAL INFO

Title: 000227478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143162
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: -545.183112523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0582 -8.3877 0.0004 8.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8727 -62.7061 -72.0234 6.8566 -0.0051 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -545.183108037 Eh
Zero-point correction 0.163476 Eh
Thermal correction to Energy 0.174308 Eh
Thermal correction to Enthalpy 0.175252 Eh
Thermal correction to Gibbs Free Energy 0.126829 Eh
Sum of electronic and zero-point Energies -545.019633 Eh
Sum of electronic and thermal Energies -545.008800 Eh
Sum of electronic and thermal Enthalpies -545.007856 Eh
Sum of electronic and thermal Free Energies -545.056279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2248 -8.6461 -0.0004 8.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8634 -66.4157 -72.0227 -8.7040 -0.0048 -0.0003

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