GENERAL INFO

Title: 000117521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -737.287545939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3115 -0.9436 1.2148 4.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6331 -82.9218 -85.4511 -7.0921 6.4893 -6.8824

JOB |

Energies

Energy Value Units
SCF Done: -737.287522180 Eh
Zero-point correction 0.173143 Eh
Thermal correction to Energy 0.186639 Eh
Thermal correction to Enthalpy 0.187583 Eh
Thermal correction to Gibbs Free Energy 0.130824 Eh
Sum of electronic and zero-point Energies -737.114379 Eh
Sum of electronic and thermal Energies -737.100883 Eh
Sum of electronic and thermal Enthalpies -737.099939 Eh
Sum of electronic and thermal Free Energies -737.156698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3337 -0.6727 1.3139 4.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8452 -85.2911 -83.4786 -5.9991 7.4633 -6.7343

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