GENERAL INFO

Title: 000261438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169168
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: -622.002972879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2434 -2.6967 0.0018 2.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7079 -72.3336 -66.7888 -15.6479 0.0059 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -622.002987000 Eh
Zero-point correction 0.134741 Eh
Thermal correction to Energy 0.145271 Eh
Thermal correction to Enthalpy 0.146215 Eh
Thermal correction to Gibbs Free Energy 0.098378 Eh
Sum of electronic and zero-point Energies -621.868246 Eh
Sum of electronic and thermal Energies -621.857716 Eh
Sum of electronic and thermal Enthalpies -621.856772 Eh
Sum of electronic and thermal Free Energies -621.904609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0328 -2.7075 0.0018 2.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2473 -74.6153 -66.7889 -15.8657 0.0059 -0.0008

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