GENERAL INFO

Title: 000260351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O4
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: -736.433593338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3918 -0.0721 -0.7992 4.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0973 -80.1385 -80.3636 10.5249 9.0986 -3.9223

JOB |

Energies

Energy Value Units
SCF Done: -736.433589515 Eh
Zero-point correction 0.169317 Eh
Thermal correction to Energy 0.182822 Eh
Thermal correction to Enthalpy 0.183766 Eh
Thermal correction to Gibbs Free Energy 0.127716 Eh
Sum of electronic and zero-point Energies -736.264272 Eh
Sum of electronic and thermal Energies -736.250768 Eh
Sum of electronic and thermal Enthalpies -736.249823 Eh
Sum of electronic and thermal Free Energies -736.305874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3790 0.6032 -0.6266 4.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8571 -83.6454 -78.6897 13.0834 -6.4536 4.0246

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