GENERAL INFO

Title: 000264346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O
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: -641.172823309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4839 -6.3222 0.2015 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2343 -89.8467 -81.3026 20.0506 -1.7873 -0.4950

JOB |

Energies

Energy Value Units
SCF Done: -641.172827330 Eh
Zero-point correction 0.162888 Eh
Thermal correction to Energy 0.174732 Eh
Thermal correction to Enthalpy 0.175676 Eh
Thermal correction to Gibbs Free Energy 0.124490 Eh
Sum of electronic and zero-point Energies -641.009939 Eh
Sum of electronic and thermal Energies -640.998096 Eh
Sum of electronic and thermal Enthalpies -640.997151 Eh
Sum of electronic and thermal Free Energies -641.048338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8753 6.6133 0.3803 7.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5815 -93.4689 -81.3034 18.7721 2.4329 -0.1071

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