GENERAL INFO

Title: 000223453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5
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: -622.444872900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9796 -4.8370 -1.1896 7.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4157 -72.5407 -85.2316 -15.3229 -0.6779 0.4980

JOB |

Energies

Energy Value Units
SCF Done: -622.444869860 Eh
Zero-point correction 0.196382 Eh
Thermal correction to Energy 0.208995 Eh
Thermal correction to Enthalpy 0.209939 Eh
Thermal correction to Gibbs Free Energy 0.154851 Eh
Sum of electronic and zero-point Energies -622.248488 Eh
Sum of electronic and thermal Energies -622.235875 Eh
Sum of electronic and thermal Enthalpies -622.234931 Eh
Sum of electronic and thermal Free Energies -622.290019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9247 4.8913 -1.2405 7.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6567 -73.3643 -85.2218 -15.8179 0.8366 -0.6621

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