GENERAL INFO

Title: 000286011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178825
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: -545.191938623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7558 3.1263 -0.0014 4.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0205 -67.7251 -72.2316 -5.6033 0.0017 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -545.191938402 Eh
Zero-point correction 0.163530 Eh
Thermal correction to Energy 0.174448 Eh
Thermal correction to Enthalpy 0.175392 Eh
Thermal correction to Gibbs Free Energy 0.126341 Eh
Sum of electronic and zero-point Energies -545.028409 Eh
Sum of electronic and thermal Energies -545.017491 Eh
Sum of electronic and thermal Enthalpies -545.016547 Eh
Sum of electronic and thermal Free Energies -545.065598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7346 -3.1516 0.0014 4.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5518 -68.0907 -72.2316 5.9517 -0.0013 0.0015

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