GENERAL INFO

Title: 000075707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 2
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: -586.026355462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5918 -1.9991 -0.5301 8.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7977 -67.9663 -70.7868 2.6230 -0.2315 0.3787

JOB |

Energies

Energy Value Units
SCF Done: -586.026367403 Eh
Zero-point correction 0.159863 Eh
Thermal correction to Energy 0.171232 Eh
Thermal correction to Enthalpy 0.172176 Eh
Thermal correction to Gibbs Free Energy 0.122140 Eh
Sum of electronic and zero-point Energies -585.866504 Eh
Sum of electronic and thermal Energies -585.855135 Eh
Sum of electronic and thermal Enthalpies -585.854191 Eh
Sum of electronic and thermal Free Energies -585.904227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6174 1.9586 -0.0014 8.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1956 -67.9850 -70.8066 -2.4622 0.0149 -0.0150

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