GENERAL INFO

Title: 000290735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3
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: -661.302058054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5239 2.9429 -0.6675 6.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8734 -56.0858 -76.4366 -14.9592 2.1611 -0.7006

JOB |

Energies

Energy Value Units
SCF Done: -661.302078255 Eh
Zero-point correction 0.165368 Eh
Thermal correction to Energy 0.177872 Eh
Thermal correction to Enthalpy 0.178816 Eh
Thermal correction to Gibbs Free Energy 0.126228 Eh
Sum of electronic and zero-point Energies -661.136710 Eh
Sum of electronic and thermal Energies -661.124207 Eh
Sum of electronic and thermal Enthalpies -661.123262 Eh
Sum of electronic and thermal Free Energies -661.175850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6473 2.7106 -0.6165 6.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8934 -55.1376 -76.3631 -13.5838 2.1832 -1.2862

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