GENERAL INFO

Title: 000222233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N6
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: -522.000590548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9509 -2.0847 0.0003 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2134 -46.1606 -67.4860 -4.5416 0.0010 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -522.000590694 Eh
Zero-point correction 0.126419 Eh
Thermal correction to Energy 0.135025 Eh
Thermal correction to Enthalpy 0.135969 Eh
Thermal correction to Gibbs Free Energy 0.093242 Eh
Sum of electronic and zero-point Energies -521.874172 Eh
Sum of electronic and thermal Energies -521.865566 Eh
Sum of electronic and thermal Enthalpies -521.864622 Eh
Sum of electronic and thermal Free Energies -521.907349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9258 2.1080 0.0003 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2704 -46.3678 -67.4861 -4.8448 -0.0006 0.0022

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