GENERAL INFO

Title: 000102888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3
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: -397.701722638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2749 4.0058 -0.7882 4.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5269 -56.3604 -56.9866 -0.9040 -14.3748 -2.2873

JOB |

Energies

Energy Value Units
SCF Done: -397.701721065 Eh
Zero-point correction 0.142832 Eh
Thermal correction to Energy 0.153277 Eh
Thermal correction to Enthalpy 0.154221 Eh
Thermal correction to Gibbs Free Energy 0.106614 Eh
Sum of electronic and zero-point Energies -397.558889 Eh
Sum of electronic and thermal Energies -397.548444 Eh
Sum of electronic and thermal Enthalpies -397.547500 Eh
Sum of electronic and thermal Free Energies -397.595107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2502 -1.0049 3.9586 4.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8954 -58.4016 -57.5963 14.5354 1.4778 -2.3101

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