GENERAL INFO

Title: 000090199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 3
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: -623.093505050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6906 -7.8809 -1.4382 8.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5995 -71.3753 -68.4532 -0.7268 -1.6701 0.8778

JOB |

Energies

Energy Value Units
SCF Done: -623.093505227 Eh
Zero-point correction 0.157454 Eh
Thermal correction to Energy 0.169573 Eh
Thermal correction to Enthalpy 0.170517 Eh
Thermal correction to Gibbs Free Energy 0.117926 Eh
Sum of electronic and zero-point Energies -622.936051 Eh
Sum of electronic and thermal Energies -622.923932 Eh
Sum of electronic and thermal Enthalpies -622.922988 Eh
Sum of electronic and thermal Free Energies -622.975579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2663 -7.9529 -1.1549 8.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3737 -71.9348 -68.6060 -0.5295 -1.8289 0.8593

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