GENERAL INFO

Title: 000010832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5
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: -621.332695698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8621 1.7636 0.1101 1.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3318 -66.2945 -86.6873 9.0524 0.6972 1.4115

JOB |

Energies

Energy Value Units
SCF Done: -621.332697035 Eh
Zero-point correction 0.177081 Eh
Thermal correction to Energy 0.188200 Eh
Thermal correction to Enthalpy 0.189144 Eh
Thermal correction to Gibbs Free Energy 0.139254 Eh
Sum of electronic and zero-point Energies -621.155616 Eh
Sum of electronic and thermal Energies -621.144497 Eh
Sum of electronic and thermal Enthalpies -621.143553 Eh
Sum of electronic and thermal Free Energies -621.193443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8043 1.7942 0.0068 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6764 -66.9647 -86.7857 -9.3656 0.0203 -0.0337

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