GENERAL INFO

Title: 000293809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185538
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: -622.080556689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0624 -1.3372 0.4392 2.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3716 -82.4421 -65.7763 6.5130 -10.0388 5.6662

JOB |

Energies

Energy Value Units
SCF Done: -622.080552341 Eh
Zero-point correction 0.139094 Eh
Thermal correction to Energy 0.149909 Eh
Thermal correction to Enthalpy 0.150853 Eh
Thermal correction to Gibbs Free Energy 0.100941 Eh
Sum of electronic and zero-point Energies -621.941458 Eh
Sum of electronic and thermal Energies -621.930643 Eh
Sum of electronic and thermal Enthalpies -621.929699 Eh
Sum of electronic and thermal Free Energies -621.979612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9061 -1.5922 0.2579 2.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5129 -81.5895 -62.4782 8.9048 -3.8524 -2.4537

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