GENERAL INFO

Title: 000215374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125714
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: -622.024638801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1418 -2.2025 0.0086 5.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4964 -63.8486 -69.9077 -14.0529 0.0378 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -622.024636854 Eh
Zero-point correction 0.136157 Eh
Thermal correction to Energy 0.146925 Eh
Thermal correction to Enthalpy 0.147870 Eh
Thermal correction to Gibbs Free Energy 0.098434 Eh
Sum of electronic and zero-point Energies -621.888480 Eh
Sum of electronic and thermal Energies -621.877712 Eh
Sum of electronic and thermal Enthalpies -621.876767 Eh
Sum of electronic and thermal Free Energies -621.926203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1750 -2.1234 0.0069 5.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4918 -64.1400 -69.9076 -14.2168 0.0395 0.0067

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