GENERAL INFO

Title: 000285157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5
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: -621.230067933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8340 -3.8218 -0.0414 6.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2569 -74.7111 -83.6903 -16.1741 -0.0723 -0.1057

JOB |

Energies

Energy Value Units
SCF Done: -621.230073621 Eh
Zero-point correction 0.172569 Eh
Thermal correction to Energy 0.184487 Eh
Thermal correction to Enthalpy 0.185432 Eh
Thermal correction to Gibbs Free Energy 0.132768 Eh
Sum of electronic and zero-point Energies -621.057504 Eh
Sum of electronic and thermal Energies -621.045586 Eh
Sum of electronic and thermal Enthalpies -621.044642 Eh
Sum of electronic and thermal Free Energies -621.097306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7833 3.8985 0.0030 6.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0103 -75.4732 -83.6896 16.3187 0.0109 -0.0081

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