GENERAL INFO

Title: 000244155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O3
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: -622.039784462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7634 5.5264 0.2882 9.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2142 -66.9307 -68.0057 15.8230 3.1787 1.5659

JOB |

Energies

Energy Value Units
SCF Done: -622.039759561 Eh
Zero-point correction 0.137453 Eh
Thermal correction to Energy 0.148506 Eh
Thermal correction to Enthalpy 0.149450 Eh
Thermal correction to Gibbs Free Energy 0.099709 Eh
Sum of electronic and zero-point Energies -621.902307 Eh
Sum of electronic and thermal Energies -621.891253 Eh
Sum of electronic and thermal Enthalpies -621.890309 Eh
Sum of electronic and thermal Free Energies -621.940051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4933 4.1762 1.1484 9.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0329 -62.7035 -69.0903 -15.4332 -2.7619 -1.5074

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