GENERAL INFO

Title: 000217940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O2
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: -771.606879984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1647 1.2321 -2.4873 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0523 -93.3788 -92.2386 -0.8332 10.8880 -1.3489

JOB |

Energies

Energy Value Units
SCF Done: -771.606856694 Eh
Zero-point correction 0.182219 Eh
Thermal correction to Energy 0.196924 Eh
Thermal correction to Enthalpy 0.197868 Eh
Thermal correction to Gibbs Free Energy 0.139460 Eh
Sum of electronic and zero-point Energies -771.424638 Eh
Sum of electronic and thermal Energies -771.409933 Eh
Sum of electronic and thermal Enthalpies -771.408989 Eh
Sum of electronic and thermal Free Energies -771.467396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 -0.9666 -2.6068 2.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5645 -93.7864 -92.5238 -1.2933 -11.4399 0.0176

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