GENERAL INFO

Title: 000222702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.261178991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4889 2.6228 -0.9648 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7414 -78.3542 -84.7768 -0.1428 -6.5922 -3.1793

JOB |

Energies

Energy Value Units
SCF Done: -662.261142393 Eh
Zero-point correction 0.173363 Eh
Thermal correction to Energy 0.185283 Eh
Thermal correction to Enthalpy 0.186227 Eh
Thermal correction to Gibbs Free Energy 0.134525 Eh
Sum of electronic and zero-point Energies -662.087779 Eh
Sum of electronic and thermal Energies -662.075859 Eh
Sum of electronic and thermal Enthalpies -662.074915 Eh
Sum of electronic and thermal Free Energies -662.126617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 0.5648 2.7078 2.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6413 -84.3753 -77.0840 3.9484 -1.9111 0.8420

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