GENERAL INFO

Title: 000296351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O4
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: -812.439599405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2475 4.4252 6.9652 8.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0969 -93.9055 -93.6916 4.2283 2.6793 1.3796

JOB |

Energies

Energy Value Units
SCF Done: -812.439608525 Eh
Zero-point correction 0.179506 Eh
Thermal correction to Energy 0.194229 Eh
Thermal correction to Enthalpy 0.195173 Eh
Thermal correction to Gibbs Free Energy 0.135674 Eh
Sum of electronic and zero-point Energies -812.260103 Eh
Sum of electronic and thermal Energies -812.245380 Eh
Sum of electronic and thermal Enthalpies -812.244435 Eh
Sum of electronic and thermal Free Energies -812.303934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1125 -4.6451 -7.2530 8.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7880 -94.6845 -94.6186 -3.9009 -2.0053 0.4612

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