GENERAL INFO

Title: 000007064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3119
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: -621.350422128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -0.0002 -0.0001 1.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3876 -61.7529 -86.8232 0.0002 -0.0007 1.2982

JOB |

Energies

Energy Value Units
SCF Done: -621.350425436 Eh
Zero-point correction 0.176791 Eh
Thermal correction to Energy 0.188181 Eh
Thermal correction to Enthalpy 0.189125 Eh
Thermal correction to Gibbs Free Energy 0.139164 Eh
Sum of electronic and zero-point Energies -621.173635 Eh
Sum of electronic and thermal Energies -621.162245 Eh
Sum of electronic and thermal Enthalpies -621.161301 Eh
Sum of electronic and thermal Free Energies -621.211261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7615 0.0000 0.0000 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6963 -61.6855 -86.8904 0.0000 0.0001 0.0051

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