GENERAL INFO

Title: 000223677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131620
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: -622.000416729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 -0.6064 -0.0186 0.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0500 -74.6448 -72.9724 14.9254 -0.2055 -0.3959

JOB |

Energies

Energy Value Units
SCF Done: -622.000427415 Eh
Zero-point correction 0.137017 Eh
Thermal correction to Energy 0.148404 Eh
Thermal correction to Enthalpy 0.149348 Eh
Thermal correction to Gibbs Free Energy 0.098653 Eh
Sum of electronic and zero-point Energies -621.863411 Eh
Sum of electronic and thermal Energies -621.852023 Eh
Sum of electronic and thermal Enthalpies -621.851079 Eh
Sum of electronic and thermal Free Energies -621.901775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2355 0.6025 -0.0040 0.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5666 -75.2000 -72.9620 14.1636 -0.0490 0.0109

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