GENERAL INFO

Title: 000295889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2
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: -586.132096542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6525 2.2158 -0.0003 2.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3154 -76.7841 -70.7218 -0.9666 -0.0020 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -586.132100401 Eh
Zero-point correction 0.160970 Eh
Thermal correction to Energy 0.172475 Eh
Thermal correction to Enthalpy 0.173419 Eh
Thermal correction to Gibbs Free Energy 0.122664 Eh
Sum of electronic and zero-point Energies -585.971130 Eh
Sum of electronic and thermal Energies -585.959626 Eh
Sum of electronic and thermal Enthalpies -585.958682 Eh
Sum of electronic and thermal Free Energies -586.009436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 -2.2246 -0.0003 2.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1674 -77.0247 -70.7219 -0.3206 0.0020 -0.0027

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