GENERAL INFO

Title: 000276220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172614
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: -622.553170228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5890 0.3269 0.0908 3.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3613 -76.1308 -83.0621 3.9980 5.4800 8.2899

JOB |

Energies

Energy Value Units
SCF Done: -622.553188267 Eh
Zero-point correction 0.197944 Eh
Thermal correction to Energy 0.210639 Eh
Thermal correction to Enthalpy 0.211584 Eh
Thermal correction to Gibbs Free Energy 0.158487 Eh
Sum of electronic and zero-point Energies -622.355244 Eh
Sum of electronic and thermal Energies -622.342549 Eh
Sum of electronic and thermal Enthalpies -622.341605 Eh
Sum of electronic and thermal Free Energies -622.394701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5737 -0.4719 0.0156 3.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3469 -71.1738 -88.6848 5.6823 0.0412 0.0024

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