GENERAL INFO

Title: 000283417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178573
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: -622.455695536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6175 -0.6527 -4.7195 7.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2446 -74.0706 -80.2698 -1.7084 -8.3887 0.7766

JOB |

Energies

Energy Value Units
SCF Done: -622.455698818 Eh
Zero-point correction 0.194426 Eh
Thermal correction to Energy 0.207640 Eh
Thermal correction to Enthalpy 0.208584 Eh
Thermal correction to Gibbs Free Energy 0.154185 Eh
Sum of electronic and zero-point Energies -622.261273 Eh
Sum of electronic and thermal Energies -622.248059 Eh
Sum of electronic and thermal Enthalpies -622.247115 Eh
Sum of electronic and thermal Free Energies -622.301514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4814 -1.6101 4.6491 7.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6999 -74.0565 -81.2913 3.4628 -8.5727 0.6604

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