GENERAL INFO

Title: 000241447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146509
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: -622.013615296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1162 -0.3829 -2.9076 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1954 -83.1696 -67.4250 4.7762 10.7132 -0.1726

JOB |

Energies

Energy Value Units
SCF Done: -622.013608458 Eh
Zero-point correction 0.135182 Eh
Thermal correction to Energy 0.147407 Eh
Thermal correction to Enthalpy 0.148351 Eh
Thermal correction to Gibbs Free Energy 0.095932 Eh
Sum of electronic and zero-point Energies -621.878426 Eh
Sum of electronic and thermal Energies -621.866201 Eh
Sum of electronic and thermal Enthalpies -621.865257 Eh
Sum of electronic and thermal Free Energies -621.917677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 -0.3553 -2.9133 2.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6156 -83.0063 -68.5207 5.4069 9.6542 -0.4124

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